Mrv1652309182019222D          

 19 18  0  0  0  0            999 V2000
 9999.167010000.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.882110000.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.452310000.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.597010000.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.737410000.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.312210000.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.022510000.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.025810000.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.307610000.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.741510000.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.590610000.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.457110000.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.875710000.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.590610001.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.170710000.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.886410000.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.602010000.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.315710000.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.031410000.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006294

> <DATABASE_NAME>
bmdb

> <SMILES>
OCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)

> <INCHI_KEY>
UGAGPNKCDRTDHP-UHFFFAOYSA-N

> <FORMULA>
C16H32O3

> <MOLECULAR_WEIGHT>
272.4235

> <EXACT_MASS>
272.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.411821666366656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxyhexadecanoic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
4.819904161

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
79.01229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxyhexadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006294

> <GENERIC_NAME>
16-hydroxy hexadecanoic acid

> <SYNONYMS>
16-Hydoxy hexadecanoate; 16-Hydoxy hexadecanoic acid; hydroxy hexadecanoate; hydroxy hexadecanoic acid; Juniperic acid; omega hydroxy hexadecanoate; omega hydroxy hexadecanoate (n-C16:0); omega hydroxy hexadecanoic acid; omega-hydroxy hexadecanoate; omega-hydroxy hexadecanoic acid; w-hydroxy hexadecanoate; w-hydroxy hexadecanoic acid

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