19-hydroxynonadecyl (Z)-hexadec-9-enoate

C35H68O3 — CID 166097732

IUPAC19-hydroxynonadecyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C35H68O3/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-32-35(37)38-34-31-28-25-22-19-16-13-11-9-10-12-15-18-21-24-27-30-33-36/h7-8,36H,2-6,9-34H2,1H3/b8-7-
InChIKeyDITQTWHCBVINAC-FPLPWBNLSA-N
MW536.93 g/mol
LogP11.41
Rot. Bonds32

About 19-hydroxynonadecyl (Z)-hexadec-9-enoate

19-hydroxynonadecyl (Z)-hexadec-9-enoate (PubChem CID 166097732) has the molecular formula C35H68O3 and a molecular weight of 536.93 g/mol. Its IUPAC name is 19-hydroxynonadecyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name19-hydroxynonadecyl (Z)-hexadec-9-enoate
PubChem CID166097732
Molecular FormulaC35H68O3
Molecular Weight536.93 g/mol
Exact Mass536.52
IUPAC Name19-hydroxynonadecyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C35H68O3/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-32-35(37)38-34-31-28-25-22-19-16-13-11-9-10-12-15-18-21-24-27-30-33-36/h7-8,36H,2-6,9-34H2,1H3/b8-7-
InChIKeyDITQTWHCBVINAC-FPLPWBNLSA-N
XLogP11.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.93
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

19-hydroxynonadecyl icos-13-enoate
CID 166097726
25-hydroxypentacosyl icos-13-enoate
CID 166097569
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
32-hydroxydotriacontyl icos-13-enoate
CID 166098294
4-hydroxybutyl (Z)-octadec-9-enoate
CID 6432871
13-hydroxytridecyl tetracos-15-enoate
CID 166098217
29-hydroxynonacosyl (Z)-octadec-9-enoate
CID 166098493
26-hydroxyhexacosyl tetradec-9-enoate
CID 174214708
13-hydroxytridecyl tetradec-9-enoate
CID 174214933
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713
14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253

Frequently Asked Questions

What is the IUPAC name of 19-hydroxynonadecyl (Z)-hexadec-9-enoate?
The IUPAC name of 19-hydroxynonadecyl (Z)-hexadec-9-enoate (CID 166097732) is 19-hydroxynonadecyl (Z)-hexadec-9-enoate.
What is the SMILES notation for 19-hydroxynonadecyl (Z)-hexadec-9-enoate?
The canonical SMILES for 19-hydroxynonadecyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 19-hydroxynonadecyl (Z)-hexadec-9-enoate?
The InChIKey is DITQTWHCBVINAC-FPLPWBNLSA-N. The full InChI is InChI=1S/C35H68O3/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-32-35(37)38-34-31-28-25-22-19-16-13-11-9-10-12-15-18-21-24-27-30-33-36/h7-8,36H,2-6,9-34H2,1H3/b8-7-.
What are the key properties of 19-hydroxynonadecyl (Z)-hexadec-9-enoate?
19-hydroxynonadecyl (Z)-hexadec-9-enoate has a molecular weight of 536.93 g/mol, XLogP of 11.41, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxynonadecyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 166097732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).