[(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate

C21H38O3 — CID 87059899

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(C)O
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h7-8,10-11,20,22H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-
InChIKeyIRBIQMVFKGDEDT-NQLNTKRDSA-N
MW338.53 g/mol
LogP5.72
Rot. Bonds16

About [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate (PubChem CID 87059899) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate
PubChem CID87059899
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(C)O
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h7-8,10-11,20,22H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-
InChIKeyIRBIQMVFKGDEDT-NQLNTKRDSA-N
XLogP5.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.72
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 [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate (CID 87059899) is [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(C)O.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate?
The InChIKey is IRBIQMVFKGDEDT-NQLNTKRDSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h7-8,10-11,20,22H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate has a molecular weight of 338.53 g/mol, XLogP of 5.72, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate is sourced from PubChem (CID 87059899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).