methyl (6E,9E,12E)-octadeca-6,9,12-trienoate

C19H32O2 — CID 5362805

IUPACmethyl (6E,9E,12E)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCC(=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/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7+,11-10+,14-13+
InChIKeyJFRWATCOFCPIBM-SPOHZTNBSA-N
MW292.46 g/mol
LogP5.75
Rot. Bonds13

About methyl (6E,9E,12E)-octadeca-6,9,12-trienoate

methyl (6E,9E,12E)-octadeca-6,9,12-trienoate (PubChem CID 5362805) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is methyl (6E,9E,12E)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Namemethyl (6E,9E,12E)-octadeca-6,9,12-trienoate
PubChem CID5362805
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namemethyl (6E,9E,12E)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCC(=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/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7+,11-10+,14-13+
InChIKeyJFRWATCOFCPIBM-SPOHZTNBSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6E,9E,12E)-octadeca-6,9,12-trienoate?
The IUPAC name of methyl (6E,9E,12E)-octadeca-6,9,12-trienoate (CID 5362805) is methyl (6E,9E,12E)-octadeca-6,9,12-trienoate.
What is the SMILES notation for methyl (6E,9E,12E)-octadeca-6,9,12-trienoate?
The canonical SMILES for methyl (6E,9E,12E)-octadeca-6,9,12-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC.
What is the InChIKey of methyl (6E,9E,12E)-octadeca-6,9,12-trienoate?
The InChIKey is JFRWATCOFCPIBM-SPOHZTNBSA-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/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7+,11-10+,14-13+.
What are the key properties of methyl (6E,9E,12E)-octadeca-6,9,12-trienoate?
methyl (6E,9E,12E)-octadeca-6,9,12-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 (6E,9E,12E)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 5362805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).