3-methyl-6-oxohexanoic acid

C7H12O3 — CID 73196600

IUPAC3-methyl-6-oxohexanoic acid
SMILESCC(CCC=O)CC(=O)O
InChIInChI=1S/C7H12O3/c1-6(3-2-4-8)5-7(9)10/h4,6H,2-3,5H2,1H3,(H,9,10)
InChIKeyDKEIANFMJQKFCX-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.08
Rot. Bonds5

About 3-methyl-6-oxohexanoic acid

3-methyl-6-oxohexanoic acid (PubChem CID 73196600) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name3-methyl-6-oxohexanoic acid
PubChem CID73196600
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-methyl-6-oxohexanoic acid
SMILESCC(CCC=O)CC(=O)O
InChIInChI=1S/C7H12O3/c1-6(3-2-4-8)5-7(9)10/h4,6H,2-3,5H2,1H3,(H,9,10)
InChIKeyDKEIANFMJQKFCX-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'}

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Related Compounds

(3S)-3-methylhept-6-enoic acid
CID 11815469
methyl 3-methyl-6-oxohexanoate
CID 11194469
formic acid;3-methylhexanedioic acid
CID 91009352
(4S)-5-hydroxy-4-methylpentanal
CID 172722618
(4R)-5-hydroxy-4-methylpentanal
CID 130949697
5,9-dimethyldec-8-enoic acid;3,7-dimethyloct-6-enoic acid
CID 175919951
3-methyloctanoic acid
CID 5312327
8-hydroxy-3,7-dimethyloctanoic acid
CID 22035520
3-methylhexanedioic acid;dihydrobromide
CID 172737269
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
3-methylicosanedioic acid
CID 87117627

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-oxohexanoic acid?
The IUPAC name of 3-methyl-6-oxohexanoic acid (CID 73196600) is 3-methyl-6-oxohexanoic acid.
What is the SMILES notation for 3-methyl-6-oxohexanoic acid?
The canonical SMILES for 3-methyl-6-oxohexanoic acid is CC(CCC=O)CC(=O)O.
What is the InChIKey of 3-methyl-6-oxohexanoic acid?
The InChIKey is DKEIANFMJQKFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(3-2-4-8)5-7(9)10/h4,6H,2-3,5H2,1H3,(H,9,10).
What are the key properties of 3-methyl-6-oxohexanoic acid?
3-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 3-methyl-6-oxohexanoic acid is sourced from PubChem (CID 73196600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).