3,4-dimethyl-5-oxohexanoic acid

C8H14O3 — CID 13348293

IUPAC3,4-dimethyl-5-oxohexanoic acid
SMILESCC(=O)C(C)C(C)CC(=O)O
InChIInChI=1S/C8H14O3/c1-5(4-8(10)11)6(2)7(3)9/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyHTSBQKUGIQMETH-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.32
Rot. Bonds4

About 3,4-dimethyl-5-oxohexanoic acid

3,4-dimethyl-5-oxohexanoic acid (PubChem CID 13348293) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3,4-dimethyl-5-oxohexanoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-oxohexanoic acid
PubChem CID13348293
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3,4-dimethyl-5-oxohexanoic acid
SMILESCC(=O)C(C)C(C)CC(=O)O
InChIInChI=1S/C8H14O3/c1-5(4-8(10)11)6(2)7(3)9/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyHTSBQKUGIQMETH-UHFFFAOYSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-3-methyl-5-oxohexanoic acid
CID 89387948
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid
CID 91109558
3-acetylpentanedioic acid
CID 19838981
3-methylbutanoic acid
CID 20849036
4-amino-3,5-dimethylhexanoic acid
CID 102537839
(2R,3S)-2-amino-3-methylpentanedioic acid
CID 6604760
(3R)-2-amino-3-methylpentanedioic acid
CID 90857110
CID 87948469
CID 87948469
argon;3-methylbutanoic acid
CID 158006921
2,3-dimethyl-4-oxopentanoic acid
CID 15560603

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-oxohexanoic acid?
The IUPAC name of 3,4-dimethyl-5-oxohexanoic acid (CID 13348293) is 3,4-dimethyl-5-oxohexanoic acid.
What is the SMILES notation for 3,4-dimethyl-5-oxohexanoic acid?
The canonical SMILES for 3,4-dimethyl-5-oxohexanoic acid is CC(=O)C(C)C(C)CC(=O)O.
What is the InChIKey of 3,4-dimethyl-5-oxohexanoic acid?
The InChIKey is HTSBQKUGIQMETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-5(4-8(10)11)6(2)7(3)9/h5-6H,4H2,1-3H3,(H,10,11).
What are the key properties of 3,4-dimethyl-5-oxohexanoic acid?
3,4-dimethyl-5-oxohexanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-oxohexanoic acid is sourced from PubChem (CID 13348293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).