3-methyl-4-oxoheptanoic acid

C8H14O3 — CID 19914762

IUPAC3-methyl-4-oxoheptanoic acid
SMILESCCCC(=O)C(C)CC(=O)O
InChIInChI=1S/C8H14O3/c1-3-4-7(9)6(2)5-8(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyJEUZJZNILRNEHA-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.47
Rot. Bonds5

About 3-methyl-4-oxoheptanoic acid

3-methyl-4-oxoheptanoic acid (PubChem CID 19914762) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxoheptanoic acid
PubChem CID19914762
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-methyl-4-oxoheptanoic acid
SMILESCCCC(=O)C(C)CC(=O)O
InChIInChI=1S/C8H14O3/c1-3-4-7(9)6(2)5-8(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyJEUZJZNILRNEHA-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

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Related Compounds

3-methyl-4-oxoheptanamide
CID 57153231
3-methyl-4-oxopentadecanoic acid
CID 58687449
1-amino-2-methylhexan-3-one
CID 116564408
butanoic acid;3-hydroxybutanoic acid
CID 131984541
diiminoazanium;3-methylheptan-4-one
CID 175383752
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
5-methyl-4-oxoheptanoic acid
CID 21365481
3-(dodecanoylamino)-4-oxoheptanoic acid
CID 157485978
(3R)-2,3-dimethylheptan-4-one
CID 121285503
2,3-dimethylheptan-4-one
CID 19867142
butanoic acid;2-methylpropanoic acid
CID 87150327

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxoheptanoic acid?
The IUPAC name of 3-methyl-4-oxoheptanoic acid (CID 19914762) is 3-methyl-4-oxoheptanoic acid.
What is the SMILES notation for 3-methyl-4-oxoheptanoic acid?
The canonical SMILES for 3-methyl-4-oxoheptanoic acid is CCCC(=O)C(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-oxoheptanoic acid?
The InChIKey is JEUZJZNILRNEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-7(9)6(2)5-8(10)11/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-methyl-4-oxoheptanoic acid?
3-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 3-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 19914762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).