ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate

C21H36O2 — CID 142071430

IUPACethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate
SMILESCC/C=C\C/C=C\CCC(C)C/C=C\CCCCC(=O)OCC
InChIInChI=1S/C21H36O2/c1-4-6-7-8-9-11-14-17-20(3)18-15-12-10-13-16-19-21(22)23-5-2/h6-7,9,11-12,15,20H,4-5,8,10,13-14,16-19H2,1-3H3/b7-6-,11-9-,15-12-
InChIKeyHKOASDHCVQDESO-DKJNNILBSA-N
MW320.52 g/mol
LogP6.39
Rot. Bonds14

About ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate

ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate (PubChem CID 142071430) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate.

Molecular Properties

Compound Nameethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate
PubChem CID142071430
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Nameethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate
SMILESCC/C=C\C/C=C\CCC(C)C/C=C\CCCCC(=O)OCC
InChIInChI=1S/C21H36O2/c1-4-6-7-8-9-11-14-17-20(3)18-15-12-10-13-16-19-21(22)23-5-2/h6-7,9,11-12,15,20H,4-5,8,10,13-14,16-19H2,1-3H3/b7-6-,11-9-,15-12-
InChIKeyHKOASDHCVQDESO-DKJNNILBSA-N
XLogP6.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.39
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'}

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Related Compounds

ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
ethyl (6Z,9Z)-12,12-diethoxydodeca-6,9-dienoate
CID 142071434
3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87642144
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 166097941
ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate
CID 171042765
2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 142700306
2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552870

Frequently Asked Questions

What is the IUPAC name of ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate?
The IUPAC name of ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate (CID 142071430) is ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate.
What is the SMILES notation for ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate?
The canonical SMILES for ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate is CC/C=C\C/C=C\CCC(C)C/C=C\CCCCC(=O)OCC.
What is the InChIKey of ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate?
The InChIKey is HKOASDHCVQDESO-DKJNNILBSA-N. The full InChI is InChI=1S/C21H36O2/c1-4-6-7-8-9-11-14-17-20(3)18-15-12-10-13-16-19-21(22)23-5-2/h6-7,9,11-12,15,20H,4-5,8,10,13-14,16-19H2,1-3H3/b7-6-,11-9-,15-12-.
What are the key properties of ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate?
ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate has a molecular weight of 320.52 g/mol, XLogP of 6.39, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6Z,12Z,15Z)-9-methyloctadeca-6,12,15-trienoate is sourced from PubChem (CID 142071430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).