methyl 13-oxooctadeca-2,4-dienoate

C19H32O3 — CID 90962690

IUPACmethyl 13-oxooctadeca-2,4-dienoate
SMILESCCCCCC(=O)CCCCCCCC=CC=CC(=O)OC
InChIInChI=1S/C19H32O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h9,11,14,17H,3-8,10,12-13,15-16H2,1-2H3
InChIKeyGOHHTWLSXQQOJF-UHFFFAOYSA-N
MW308.46 g/mol
LogP5.15
Rot. Bonds14

About methyl 13-oxooctadeca-2,4-dienoate

methyl 13-oxooctadeca-2,4-dienoate (PubChem CID 90962690) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl 13-oxooctadeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl 13-oxooctadeca-2,4-dienoate
PubChem CID90962690
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namemethyl 13-oxooctadeca-2,4-dienoate
SMILESCCCCCC(=O)CCCCCCCC=CC=CC(=O)OC
InChIInChI=1S/C19H32O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h9,11,14,17H,3-8,10,12-13,15-16H2,1-2H3
InChIKeyGOHHTWLSXQQOJF-UHFFFAOYSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
tritriaconta-12,14-dien-5-one
CID 162922965
13-oxooctadeca-2,4,6-trienoic acid
CID 91504012
methyl 14,15-dihydroxyicosa-2,4,6-trienoate
CID 54363707
(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate
CID 19755631
icosa-2,4-dieneperoxoic acid
CID 174983513
(E)-triacont-15-ene-8,23-dione
CID 11849500
methyl deca-2,4,6-trienoate
CID 57131946

Frequently Asked Questions

What is the IUPAC name of methyl 13-oxooctadeca-2,4-dienoate?
The IUPAC name of methyl 13-oxooctadeca-2,4-dienoate (CID 90962690) is methyl 13-oxooctadeca-2,4-dienoate.
What is the SMILES notation for methyl 13-oxooctadeca-2,4-dienoate?
The canonical SMILES for methyl 13-oxooctadeca-2,4-dienoate is CCCCCC(=O)CCCCCCCC=CC=CC(=O)OC.
What is the InChIKey of methyl 13-oxooctadeca-2,4-dienoate?
The InChIKey is GOHHTWLSXQQOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h9,11,14,17H,3-8,10,12-13,15-16H2,1-2H3.
What are the key properties of methyl 13-oxooctadeca-2,4-dienoate?
methyl 13-oxooctadeca-2,4-dienoate has a molecular weight of 308.46 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-oxooctadeca-2,4-dienoate is sourced from PubChem (CID 90962690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).