ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate

C20H34O2 — CID 124933434

IUPACethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C/C/C=C\C/C=C/CCCCC(=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/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3/b9-8+,12-11-,15-14+
InChIKeyMJLYTDAIYLGSRZ-CRRSEHCQSA-N
MW306.49 g/mol
LogP6.14
Rot. Bonds14

About ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate

ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate (PubChem CID 124933434) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Nameethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
PubChem CID124933434
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nameethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C/C/C=C\C/C=C/CCCCC(=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/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3/b9-8+,12-11-,15-14+
InChIKeyMJLYTDAIYLGSRZ-CRRSEHCQSA-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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Related Compounds

ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
ethyl (3Z,6Z)-dodeca-3,6-dienoate
CID 134980276
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246

Frequently Asked Questions

What is the IUPAC name of ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate?
The IUPAC name of ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate (CID 124933434) is ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate.
What is the SMILES notation for ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate?
The canonical SMILES for ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate is CCCCC/C=C/C/C=C\C/C=C/CCCCC(=O)OCC.
What is the InChIKey of ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate?
The InChIKey is MJLYTDAIYLGSRZ-CRRSEHCQSA-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/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3/b9-8+,12-11-,15-14+.
What are the key properties of ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate?
ethyl (6E,9Z,12E)-octadeca-6,9,12-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 (6E,9Z,12E)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 124933434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).