methyl (9E,11E,13E)-octadeca-9,11,13-trienoate

C19H32O2 — CID 6433658

IUPACmethyl (9E,11E,13E)-octadeca-9,11,13-trienoate
SMILESCCCC/C=C/C=C/C=C/CCCCCCCC(=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/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10+
InChIKeyKOJYENXGDXRGDK-OBWVEWQSSA-N
MW292.46 g/mol
LogP5.75
Rot. Bonds13

About methyl (9E,11E,13E)-octadeca-9,11,13-trienoate

methyl (9E,11E,13E)-octadeca-9,11,13-trienoate (PubChem CID 6433658) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is methyl (9E,11E,13E)-octadeca-9,11,13-trienoate.

Molecular Properties

Compound Namemethyl (9E,11E,13E)-octadeca-9,11,13-trienoate
PubChem CID6433658
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namemethyl (9E,11E,13E)-octadeca-9,11,13-trienoate
SMILESCCCC/C=C/C=C/C=C/CCCCCCCC(=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/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10+
InChIKeyKOJYENXGDXRGDK-OBWVEWQSSA-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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl dodec-5-enoate
CID 86010951

Frequently Asked Questions

What is the IUPAC name of methyl (9E,11E,13E)-octadeca-9,11,13-trienoate?
The IUPAC name of methyl (9E,11E,13E)-octadeca-9,11,13-trienoate (CID 6433658) is methyl (9E,11E,13E)-octadeca-9,11,13-trienoate.
What is the SMILES notation for methyl (9E,11E,13E)-octadeca-9,11,13-trienoate?
The canonical SMILES for methyl (9E,11E,13E)-octadeca-9,11,13-trienoate is CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (9E,11E,13E)-octadeca-9,11,13-trienoate?
The InChIKey is KOJYENXGDXRGDK-OBWVEWQSSA-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/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10+.
What are the key properties of methyl (9E,11E,13E)-octadeca-9,11,13-trienoate?
methyl (9E,11E,13E)-octadeca-9,11,13-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 (9E,11E,13E)-octadeca-9,11,13-trienoate is sourced from PubChem (CID 6433658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).