Mrv0541 02241222352D          

 18 17  0  0  0  0            999 V2000
    0.0000   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.0191    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 17  1  0  0  0  0
 12 13  1  0  0  0  0
 17 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00763

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCCCCCC(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3

> <INCHI_KEY>
BKBDVQVDRVGXKT-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.178478742865025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxyhexadecanal

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
5.2269006046666675

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.625963501833048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.399023522918875

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
77.65039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyhexadecanal

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00763

> <GENERIC_NAME>
2-hydroxyhexadecanal

$$$$