2-methyl-12-oxododeca-2,4-dienoic acid

C13H20O3 — CID 123165729

IUPAC2-methyl-12-oxododeca-2,4-dienoic acid
SMILESCC(=CC=CCCCCCCC=O)C(=O)O
InChIInChI=1S/C13H20O3/c1-12(13(15)16)10-8-6-4-2-3-5-7-9-11-14/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,16)
InChIKeyITSDZKLUHZYFNQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.11
Rot. Bonds9

About 2-methyl-12-oxododeca-2,4-dienoic acid

2-methyl-12-oxododeca-2,4-dienoic acid (PubChem CID 123165729) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-methyl-12-oxododeca-2,4-dienoic acid.

Molecular Properties

Compound Name2-methyl-12-oxododeca-2,4-dienoic acid
PubChem CID123165729
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-methyl-12-oxododeca-2,4-dienoic acid
SMILESCC(=CC=CCCCCCCC=O)C(=O)O
InChIInChI=1S/C13H20O3/c1-12(13(15)16)10-8-6-4-2-3-5-7-9-11-14/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,16)
InChIKeyITSDZKLUHZYFNQ-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(2E,4Z)-13-oxotrideca-2,4-dienoic acid
CID 177426996
triaconta-9,17,19-trienedial
CID 54176799
20-oxoicosa-2,4,6,8-tetraenoic acid
CID 54530292
2-methyldeca-2,4,6-trienoic acid
CID 54490128
2-methylpentadeca-2,4-dienamide
CID 168877600
(2E,4E)-2-methylpentadeca-2,4-dienamide
CID 169003282
(2E,4E)-2-methylheptacosa-2,4-dienamide
CID 169003266
2-methyldodeca-2,4-dienamide
CID 168877598
2-methyltrideca-2,4-dienamide
CID 154353968
dodec-2-enedial
CID 54372755
(7E,9E)-dodeca-7,9-dienal
CID 5368951
(11E)-hexadeca-11,13-dienal
CID 173074730

Frequently Asked Questions

What is the IUPAC name of 2-methyl-12-oxododeca-2,4-dienoic acid?
The IUPAC name of 2-methyl-12-oxododeca-2,4-dienoic acid (CID 123165729) is 2-methyl-12-oxododeca-2,4-dienoic acid.
What is the SMILES notation for 2-methyl-12-oxododeca-2,4-dienoic acid?
The canonical SMILES for 2-methyl-12-oxododeca-2,4-dienoic acid is CC(=CC=CCCCCCCC=O)C(=O)O.
What is the InChIKey of 2-methyl-12-oxododeca-2,4-dienoic acid?
The InChIKey is ITSDZKLUHZYFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(13(15)16)10-8-6-4-2-3-5-7-9-11-14/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,16).
What are the key properties of 2-methyl-12-oxododeca-2,4-dienoic acid?
2-methyl-12-oxododeca-2,4-dienoic acid has a molecular weight of 224.30 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-12-oxododeca-2,4-dienoic acid is sourced from PubChem (CID 123165729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).