19-hydroxynonadecyl icos-13-enoate

C39H76O3 — CID 166097726

IUPAC19-hydroxynonadecyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C39H76O3/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-33-36-39(41)42-38-35-32-29-26-23-20-17-14-11-13-16-19-22-25-28-31-34-37-40/h7-8,40H,2-6,9-38H2,1H3
InChIKeyROCMOSXTQGYKKX-UHFFFAOYSA-N
MW593.03 g/mol
LogP12.97
Rot. Bonds36

About 19-hydroxynonadecyl icos-13-enoate

19-hydroxynonadecyl icos-13-enoate (PubChem CID 166097726) has the molecular formula C39H76O3 and a molecular weight of 593.03 g/mol. Its IUPAC name is 19-hydroxynonadecyl icos-13-enoate.

Molecular Properties

Compound Name19-hydroxynonadecyl icos-13-enoate
PubChem CID166097726
Molecular FormulaC39H76O3
Molecular Weight593.03 g/mol
Exact Mass592.58
IUPAC Name19-hydroxynonadecyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C39H76O3/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-33-36-39(41)42-38-35-32-29-26-23-20-17-14-11-13-16-19-22-25-28-31-34-37-40/h7-8,40H,2-6,9-38H2,1H3
InChIKeyROCMOSXTQGYKKX-UHFFFAOYSA-N
XLogP12.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.03
LogP ≤ 512.97
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

25-hydroxypentacosyl icos-13-enoate
CID 166097569
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
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 icos-13-enoate?
The IUPAC name of 19-hydroxynonadecyl icos-13-enoate (CID 166097726) is 19-hydroxynonadecyl icos-13-enoate.
What is the SMILES notation for 19-hydroxynonadecyl icos-13-enoate?
The canonical SMILES for 19-hydroxynonadecyl icos-13-enoate is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 19-hydroxynonadecyl icos-13-enoate?
The InChIKey is ROCMOSXTQGYKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O3/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-33-36-39(41)42-38-35-32-29-26-23-20-17-14-11-13-16-19-22-25-28-31-34-37-40/h7-8,40H,2-6,9-38H2,1H3.
What are the key properties of 19-hydroxynonadecyl icos-13-enoate?
19-hydroxynonadecyl icos-13-enoate has a molecular weight of 593.03 g/mol, XLogP of 12.97, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxynonadecyl icos-13-enoate is sourced from PubChem (CID 166097726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).