ethyl (9E,12E)-octadeca-9,12-dienoate

C20H36O2 — CID 5365672

IUPACethyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC
InChIInChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+
InChIKeyFMMOOAYVCKXGMF-MVKOLZDDSA-N
MW308.51 g/mol
LogP6.36
Rot. Bonds15

About ethyl (9E,12E)-octadeca-9,12-dienoate

ethyl (9E,12E)-octadeca-9,12-dienoate (PubChem CID 5365672) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is ethyl (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Nameethyl (9E,12E)-octadeca-9,12-dienoate
PubChem CID5365672
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Nameethyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC
InChIInChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+
InChIKeyFMMOOAYVCKXGMF-MVKOLZDDSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.36
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

Oleic Acid
CID 445639
Linolenic Acid
CID 5280934
Linoleic Acid
CID 5280450
Erucic Acid
CID 5281116
Elaidic Acid
CID 637517
Palmitoleic Acid
CID 445638
Triolein
CID 5497163
Ethyl Oleate
CID 5363269
Docosapentaenoic Acid
CID 5497182
Dihomo-Gamma-Linolenic Acid
CID 5280581
Methyl Oleate
CID 5364509
Icosapent Ethyl
CID 9831415

Frequently Asked Questions

What is the IUPAC name of ethyl (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of ethyl (9E,12E)-octadeca-9,12-dienoate (CID 5365672) is ethyl (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for ethyl (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for ethyl (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is FMMOOAYVCKXGMF-MVKOLZDDSA-N. The full InChI is InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+.
What are the key properties of ethyl (9E,12E)-octadeca-9,12-dienoate?
ethyl (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 308.51 g/mol, XLogP of 6.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 5365672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).