5-methyl-4-oxoheptanoic acid

C8H14O3 — CID 21365481

IUPAC5-methyl-4-oxoheptanoic acid
SMILESCCC(C)C(=O)CCC(=O)O
InChIInChI=1S/C8H14O3/c1-3-6(2)7(9)4-5-8(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyCDHGCWRVNWRYII-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.47
Rot. Bonds5

About 5-methyl-4-oxoheptanoic acid

5-methyl-4-oxoheptanoic acid (PubChem CID 21365481) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name5-methyl-4-oxoheptanoic acid
PubChem CID21365481
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5-methyl-4-oxoheptanoic acid
SMILESCCC(C)C(=O)CCC(=O)O
InChIInChI=1S/C8H14O3/c1-3-6(2)7(9)4-5-8(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyCDHGCWRVNWRYII-UHFFFAOYSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-methyl-4-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methyl-7-oxodecanoic acid
CID 121216549
(5R)-5-hydroxy-4-oxoheptanoic acid
CID 129354133
N,N,5-trimethyl-4-oxoheptanamide
CID 88975124
3,7,7-trimethyloctan-4-one
CID 63717585
diiminoazanium;3-methylheptan-4-one
CID 175383752
2,19-dimethylhenicosane-3,18-dione
CID 138498522
5-(2-methylbutanoylamino)-4-oxopentanoic acid
CID 59623900
1-(diethylamino)-4-methylhexan-3-one
CID 79446320
9-methylundecane-2,8-dione
CID 178033213
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058
2,5-dimethylheptan-4-one
CID 12580686

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxoheptanoic acid?
The IUPAC name of 5-methyl-4-oxoheptanoic acid (CID 21365481) is 5-methyl-4-oxoheptanoic acid.
What is the SMILES notation for 5-methyl-4-oxoheptanoic acid?
The canonical SMILES for 5-methyl-4-oxoheptanoic acid is CCC(C)C(=O)CCC(=O)O.
What is the InChIKey of 5-methyl-4-oxoheptanoic acid?
The InChIKey is CDHGCWRVNWRYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-6(2)7(9)4-5-8(10)11/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 5-methyl-4-oxoheptanoic acid?
5-methyl-4-oxoheptanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 21365481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).