4-hydroxybutyl (Z)-octadec-9-enoate

C22H42O3 — CID 6432871

IUPAC4-hydroxybutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCO
InChIInChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h9-10,23H,2-8,11-21H2,1H3/b10-9-
InChIKeyUKKNMCFZDIOGAW-KTKRTIGZSA-N
MW354.58 g/mol
LogP6.34
Rot. Bonds19

About 4-hydroxybutyl (Z)-octadec-9-enoate

4-hydroxybutyl (Z)-octadec-9-enoate (PubChem CID 6432871) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 4-hydroxybutyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name4-hydroxybutyl (Z)-octadec-9-enoate
PubChem CID6432871
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name4-hydroxybutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCO
InChIInChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h9-10,23H,2-8,11-21H2,1H3/b10-9-
InChIKeyUKKNMCFZDIOGAW-KTKRTIGZSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.34
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'}

Analyze 4-hydroxybutyl (Z)-octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19-hydroxynonadecyl icos-13-enoate
CID 166097726
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
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 4-hydroxybutyl (Z)-octadec-9-enoate?
The IUPAC name of 4-hydroxybutyl (Z)-octadec-9-enoate (CID 6432871) is 4-hydroxybutyl (Z)-octadec-9-enoate.
What is the SMILES notation for 4-hydroxybutyl (Z)-octadec-9-enoate?
The canonical SMILES for 4-hydroxybutyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl (Z)-octadec-9-enoate?
The InChIKey is UKKNMCFZDIOGAW-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h9-10,23H,2-8,11-21H2,1H3/b10-9-.
What are the key properties of 4-hydroxybutyl (Z)-octadec-9-enoate?
4-hydroxybutyl (Z)-octadec-9-enoate has a molecular weight of 354.58 g/mol, XLogP of 6.34, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6432871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).