ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate

C22H38O2 — CID 59187765

IUPACethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CC)C(=O)OCC
InChIInChI=1S/C22H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(5-2)22(23)24-6-3/h7-8,10-11,13-14,21H,4-6,9,12,15-20H2,1-3H3/b8-7-,11-10-,14-13-
InChIKeyWCZULAQWPRAZAV-JPFHKJGASA-N
MW334.54 g/mol
LogP6.78
Rot. Bonds15

About ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate

ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate (PubChem CID 59187765) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate.

Molecular Properties

Compound Nameethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
PubChem CID59187765
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Nameethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CC)C(=O)OCC
InChIInChI=1S/C22H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(5-2)22(23)24-6-3/h7-8,10-11,13-14,21H,4-6,9,12,15-20H2,1-3H3/b8-7-,11-10-,14-13-
InChIKeyWCZULAQWPRAZAV-JPFHKJGASA-N
XLogP6.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.78
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 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate
CID 91190100
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
CID 59187789
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
ethyl 2-ethyldocosanoate
CID 175304380
(2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate
CID 91064879

Frequently Asked Questions

What is the IUPAC name of ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate?
The IUPAC name of ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate (CID 59187765) is ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate.
What is the SMILES notation for ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate?
The canonical SMILES for ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(CC)C(=O)OCC.
What is the InChIKey of ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate?
The InChIKey is WCZULAQWPRAZAV-JPFHKJGASA-N. The full InChI is InChI=1S/C22H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(5-2)22(23)24-6-3/h7-8,10-11,13-14,21H,4-6,9,12,15-20H2,1-3H3/b8-7-,11-10-,14-13-.
What are the key properties of ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate?
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate has a molecular weight of 334.54 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate is sourced from PubChem (CID 59187765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).