[(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate

C26H46O2 — CID 56935998

IUPAC[(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCOC(=O)CCC(C)C
InChIInChI=1S/C26H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-26(27)23-22-25(2)3/h5-6,8-9,11-12,25H,4,7,10,13-24H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeyACYOLBBKHJUMSO-AGRJPVHOSA-N
MW390.65 g/mol
LogP8.34
Rot. Bonds19

About [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate

[(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate (PubChem CID 56935998) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate.

Molecular Properties

Compound Name[(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate
PubChem CID56935998
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name[(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCOC(=O)CCC(C)C
InChIInChI=1S/C26H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-26(27)23-22-25(2)3/h5-6,8-9,11-12,25H,4,7,10,13-24H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeyACYOLBBKHJUMSO-AGRJPVHOSA-N
XLogP8.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 58.34
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 [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate 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 [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate?
The IUPAC name of [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate (CID 56935998) is [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate.
What is the SMILES notation for [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate?
The canonical SMILES for [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOC(=O)CCC(C)C.
What is the InChIKey of [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate?
The InChIKey is ACYOLBBKHJUMSO-AGRJPVHOSA-N. The full InChI is InChI=1S/C26H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-26(27)23-22-25(2)3/h5-6,8-9,11-12,25H,4,7,10,13-24H2,1-3H3/b6-5-,9-8-,12-11-.
What are the key properties of [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate?
[(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate has a molecular weight of 390.65 g/mol, XLogP of 8.34, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(11Z,14Z,17Z)-icosa-11,14,17-trienyl] 4-methylpentanoate is sourced from PubChem (CID 56935998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).