(3S)-3-methyl-4-oxopentanoic acid

C6H10O3 — CID 12576879

IUPAC(3S)-3-methyl-4-oxopentanoic acid
SMILESCC(=O)[C@@H](C)CC(=O)O
InChIInChI=1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKeyNFIWUVRBASXMGK-BYPYZUCNSA-N
MW130.14 g/mol
LogP0.69
Rot. Bonds3

About (3S)-3-methyl-4-oxopentanoic acid

(3S)-3-methyl-4-oxopentanoic acid (PubChem CID 12576879) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is (3S)-3-methyl-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-oxopentanoic acid
PubChem CID12576879
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name(3S)-3-methyl-4-oxopentanoic acid
SMILESCC(=O)[C@@H](C)CC(=O)O
InChIInChI=1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKeyNFIWUVRBASXMGK-BYPYZUCNSA-N
XLogP0.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4,5-dioxohexanoic acid
CID 141073391
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
3-acetylpentanedioic acid
CID 19838981
3,4-dimethyl-5-oxohexanoic acid
CID 13348293
4-acetyl-3-methyl-5-oxohexanoic acid
CID 89387948
3-methylbutanoic acid
CID 20849036
(2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid
CID 158781434
4-methyl-2,5-dioxohexanal
CID 23590125
3,6,6-trimethylheptane-2,5-dione
CID 58992313
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-oxopentanoic acid?
The IUPAC name of (3S)-3-methyl-4-oxopentanoic acid (CID 12576879) is (3S)-3-methyl-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-methyl-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-methyl-4-oxopentanoic acid is CC(=O)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-methyl-4-oxopentanoic acid?
The InChIKey is NFIWUVRBASXMGK-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1.
What are the key properties of (3S)-3-methyl-4-oxopentanoic acid?
(3S)-3-methyl-4-oxopentanoic acid has a molecular weight of 130.14 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-oxopentanoic acid is sourced from PubChem (CID 12576879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).