propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

C21H38O2 — CID 5352860

IUPACpropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-
InChIKeyXEIOPEQGDSYOIH-MURFETPASA-N
MW322.53 g/mol
LogP6.75
Rot. Bonds15

About propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 5352860) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Namepropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID5352860
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Namepropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-
InChIKeyXEIOPEQGDSYOIH-MURFETPASA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate 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 propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate (CID 5352860) is propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is XEIOPEQGDSYOIH-MURFETPASA-N. The full InChI is InChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-.
What are the key properties of propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 322.53 g/mol, XLogP of 6.75, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 5352860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).