ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate

C20H34O2 — CID 35027734

IUPACethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)OCC
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,15-16H,3-7,10,13-14,17-19H2,1-2H3/b9-8-,12-11-,16-15-
InChIKeyVNRWOSFYACMRHX-UCVSHGSNSA-N
MW306.49 g/mol
LogP6.14
Rot. Bonds14

About ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate

ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate (PubChem CID 35027734) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate.

Molecular Properties

Compound Nameethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate
PubChem CID35027734
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nameethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)OCC
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,15-16H,3-7,10,13-14,17-19H2,1-2H3/b9-8-,12-11-,16-15-
InChIKeyVNRWOSFYACMRHX-UCVSHGSNSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.14
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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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate?
The IUPAC name of ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate (CID 35027734) is ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate.
What is the SMILES notation for ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate?
The canonical SMILES for ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate is CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)OCC.
What is the InChIKey of ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate?
The InChIKey is VNRWOSFYACMRHX-UCVSHGSNSA-N. The full InChI is InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,15-16H,3-7,10,13-14,17-19H2,1-2H3/b9-8-,12-11-,16-15-.
What are the key properties of ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate?
ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate has a molecular weight of 306.49 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate is sourced from PubChem (CID 35027734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).