2-methyl-6-oxohexanoic acid

C7H12O3 — CID 19986900

IUPAC2-methyl-6-oxohexanoic acid
SMILESCC(CCCC=O)C(=O)O
InChIInChI=1S/C7H12O3/c1-6(7(9)10)4-2-3-5-8/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyHGNLNEAUXCJQSZ-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.08
Rot. Bonds5

About 2-methyl-6-oxohexanoic acid

2-methyl-6-oxohexanoic acid (PubChem CID 19986900) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name2-methyl-6-oxohexanoic acid
PubChem CID19986900
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-methyl-6-oxohexanoic acid
SMILESCC(CCCC=O)C(=O)O
InChIInChI=1S/C7H12O3/c1-6(7(9)10)4-2-3-5-8/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyHGNLNEAUXCJQSZ-UHFFFAOYSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.08
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'}

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Related Compounds

8-bromo-2-methyloct-6-enoic acid
CID 173420068
2,8,8-trimethylnon-6-enoic acid
CID 57003004
(2R,6R)-2,6-dimethyloctanoic acid
CID 100977919
(2R)-2-methylnon-8-enoic acid
CID 129385535
(E)-2-methylnon-7-enoic acid
CID 146276957
2,11-dimethyldodecanoic acid
CID 22251841
2,9-dimethyldecanoic acid
CID 22251838
2-(dodecan-6-ylamino)-6-oxohexanoic acid
CID 139934879
(2R)-2-methyl-4-oxobutanoic acid
CID 76936806
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
calcium;hydride;2-methylhexanoic acid
CID 173227921
methanol;2-methylheptanoic acid
CID 174821979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-oxohexanoic acid?
The IUPAC name of 2-methyl-6-oxohexanoic acid (CID 19986900) is 2-methyl-6-oxohexanoic acid.
What is the SMILES notation for 2-methyl-6-oxohexanoic acid?
The canonical SMILES for 2-methyl-6-oxohexanoic acid is CC(CCCC=O)C(=O)O.
What is the InChIKey of 2-methyl-6-oxohexanoic acid?
The InChIKey is HGNLNEAUXCJQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(7(9)10)4-2-3-5-8/h5-6H,2-4H2,1H3,(H,9,10).
What are the key properties of 2-methyl-6-oxohexanoic acid?
2-methyl-6-oxohexanoic acid has a molecular weight of 144.17 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-oxohexanoic acid is sourced from PubChem (CID 19986900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).