methyl (2E,4E)-octadeca-2,4,6-trienoate

C19H32O2 — CID 141180621

IUPACmethyl (2E,4E)-octadeca-2,4,6-trienoate
SMILESCCCCCCCCCCCC=C/C=C/C=C/C(=O)OC
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-18H,3-12H2,1-2H3/b14-13?,16-15+,18-17+
InChIKeyFCNUJOJMMBVSPQ-IDCOOBLISA-N
MW292.46 g/mol
LogP5.75
Rot. Bonds13

About methyl (2E,4E)-octadeca-2,4,6-trienoate

methyl (2E,4E)-octadeca-2,4,6-trienoate (PubChem CID 141180621) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is methyl (2E,4E)-octadeca-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-octadeca-2,4,6-trienoate
PubChem CID141180621
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namemethyl (2E,4E)-octadeca-2,4,6-trienoate
SMILESCCCCCCCCCCCC=C/C=C/C=C/C(=O)OC
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-18H,3-12H2,1-2H3/b14-13?,16-15+,18-17+
InChIKeyFCNUJOJMMBVSPQ-IDCOOBLISA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z)-undeca-2,4-dienoate
CID 172824918
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
methyl 13-oxooctadeca-2,4-dienoate
CID 90962690
methyl 14,15-dihydroxyicosa-2,4,6-trienoate
CID 54363707
methyl deca-2,4,6-trienoate
CID 57131946
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
icosa-2,4-dieneperoxoic acid
CID 174983513
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-octadeca-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-octadeca-2,4,6-trienoate (CID 141180621) is methyl (2E,4E)-octadeca-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-octadeca-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-octadeca-2,4,6-trienoate is CCCCCCCCCCCC=C/C=C/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,4E)-octadeca-2,4,6-trienoate?
The InChIKey is FCNUJOJMMBVSPQ-IDCOOBLISA-N. The full InChI is InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-18H,3-12H2,1-2H3/b14-13?,16-15+,18-17+.
What are the key properties of methyl (2E,4E)-octadeca-2,4,6-trienoate?
methyl (2E,4E)-octadeca-2,4,6-trienoate has a molecular weight of 292.46 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-octadeca-2,4,6-trienoate is sourced from PubChem (CID 141180621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).