icosan-9-yl 12-hydroxyoctadec-9-enoate

C38H74O3 — CID 71340306

IUPACicosan-9-yl 12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC
InChIInChI=1S/C38H74O3/c1-4-7-10-13-15-16-20-24-29-34-37(33-28-23-14-11-8-5-2)41-38(40)35-30-25-21-18-17-19-22-27-32-36(39)31-26-12-9-6-3/h22,27,36-37,39H,4-21,23-26,28-35H2,1-3H3
InChIKeyHQRJTRSKPWEIII-UHFFFAOYSA-N
MW579.01 g/mol
LogP12.58
Rot. Bonds33

About icosan-9-yl 12-hydroxyoctadec-9-enoate

icosan-9-yl 12-hydroxyoctadec-9-enoate (PubChem CID 71340306) has the molecular formula C38H74O3 and a molecular weight of 579.01 g/mol. Its IUPAC name is icosan-9-yl 12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Nameicosan-9-yl 12-hydroxyoctadec-9-enoate
PubChem CID71340306
Molecular FormulaC38H74O3
Molecular Weight579.01 g/mol
Exact Mass578.56
IUPAC Nameicosan-9-yl 12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC
InChIInChI=1S/C38H74O3/c1-4-7-10-13-15-16-20-24-29-34-37(33-28-23-14-11-8-5-2)41-38(40)35-30-25-21-18-17-19-22-27-32-36(39)31-26-12-9-6-3/h22,27,36-37,39H,4-21,23-26,28-35H2,1-3H3
InChIKeyHQRJTRSKPWEIII-UHFFFAOYSA-N
XLogP12.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.01
LogP ≤ 512.58
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 icosan-9-yl 12-hydroxyoctadec-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

hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
CID 91107487
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate
CID 59048115
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87479246
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049

Frequently Asked Questions

What is the IUPAC name of icosan-9-yl 12-hydroxyoctadec-9-enoate?
The IUPAC name of icosan-9-yl 12-hydroxyoctadec-9-enoate (CID 71340306) is icosan-9-yl 12-hydroxyoctadec-9-enoate.
What is the SMILES notation for icosan-9-yl 12-hydroxyoctadec-9-enoate?
The canonical SMILES for icosan-9-yl 12-hydroxyoctadec-9-enoate is CCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC.
What is the InChIKey of icosan-9-yl 12-hydroxyoctadec-9-enoate?
The InChIKey is HQRJTRSKPWEIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O3/c1-4-7-10-13-15-16-20-24-29-34-37(33-28-23-14-11-8-5-2)41-38(40)35-30-25-21-18-17-19-22-27-32-36(39)31-26-12-9-6-3/h22,27,36-37,39H,4-21,23-26,28-35H2,1-3H3.
What are the key properties of icosan-9-yl 12-hydroxyoctadec-9-enoate?
icosan-9-yl 12-hydroxyoctadec-9-enoate has a molecular weight of 579.01 g/mol, XLogP of 12.58, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-yl 12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 71340306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).