2-methyl-6-oxohexa-2,5-dienoic acid

C7H8O3 — CID 173360477

IUPAC2-methyl-6-oxohexa-2,5-dienoic acid
SMILESCC(=CCC=C=O)C(=O)O
InChIInChI=1S/C7H8O3/c1-6(7(9)10)4-2-3-5-8/h3-4H,2H2,1H3,(H,9,10)
InChIKeyUCIUOYQEXZDGAU-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.80
Rot. Bonds3

About 2-methyl-6-oxohexa-2,5-dienoic acid

2-methyl-6-oxohexa-2,5-dienoic acid (PubChem CID 173360477) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-methyl-6-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name2-methyl-6-oxohexa-2,5-dienoic acid
PubChem CID173360477
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name2-methyl-6-oxohexa-2,5-dienoic acid
SMILESCC(=CCC=C=O)C(=O)O
InChIInChI=1S/C7H8O3/c1-6(7(9)10)4-2-3-5-8/h3-4H,2H2,1H3,(H,9,10)
InChIKeyUCIUOYQEXZDGAU-UHFFFAOYSA-N
XLogP0.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-oxohexa-2,5-dienoic acid?
The IUPAC name of 2-methyl-6-oxohexa-2,5-dienoic acid (CID 173360477) is 2-methyl-6-oxohexa-2,5-dienoic acid.
What is the SMILES notation for 2-methyl-6-oxohexa-2,5-dienoic acid?
The canonical SMILES for 2-methyl-6-oxohexa-2,5-dienoic acid is CC(=CCC=C=O)C(=O)O.
What is the InChIKey of 2-methyl-6-oxohexa-2,5-dienoic acid?
The InChIKey is UCIUOYQEXZDGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-6(7(9)10)4-2-3-5-8/h3-4H,2H2,1H3,(H,9,10).
What are the key properties of 2-methyl-6-oxohexa-2,5-dienoic acid?
2-methyl-6-oxohexa-2,5-dienoic acid has a molecular weight of 140.14 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 173360477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).