(2S)-2-methyl-4-oxopentanoate

C6H9O3- — CID 51382637

IUPAC(2S)-2-methyl-4-oxopentanoate
SMILESCC(=O)C[C@H](C)C(=O)[O-]
InChIInChI=1S/C6H10O3/c1-4(6(8)9)3-5(2)7/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1
InChIKeyUZTJTTKEYGHTNM-BYPYZUCNSA-M
MW129.13 g/mol
LogP-0.65
Rot. Bonds3

About (2S)-2-methyl-4-oxopentanoate

(2S)-2-methyl-4-oxopentanoate (PubChem CID 51382637) has the molecular formula C6H9O3- and a molecular weight of 129.13 g/mol. Its IUPAC name is (2S)-2-methyl-4-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-methyl-4-oxopentanoate
PubChem CID51382637
Molecular FormulaC6H9O3-
Molecular Weight129.13 g/mol
Exact Mass129.06
IUPAC Name(2S)-2-methyl-4-oxopentanoate
SMILESCC(=O)C[C@H](C)C(=O)[O-]
InChIInChI=1S/C6H10O3/c1-4(6(8)9)3-5(2)7/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1
InChIKeyUZTJTTKEYGHTNM-BYPYZUCNSA-M
XLogP-0.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.13
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dipotassium;2-methylbutanedioate
CID 87067134
butan-2-one;2-methyl-4-oxopentanoate;3-methyl-4-oxopentanoate;3-oxobutanoate
CID 162054090
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
2-methylbutanoate
CID 91073357
3-iodo-2-methylpropanoate
CID 19426736
magnesium bis(2-methylbutanoate)
CID 88739715
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
bis(2-methylbutanoate);niobium(2+)
CID 18939928
3-(propan-2-ylamino)hexane-2,5-dione
CID 178008293
2-methyl-4-oxo-N-propan-2-ylpentanamide
CID 88915731
(2R)-2-methyl-4-oxopentanehydrazide
CID 166884818
2-methylbutanedioate;bis(triphenylsulfanium)
CID 87067143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-oxopentanoate?
The IUPAC name of (2S)-2-methyl-4-oxopentanoate (CID 51382637) is (2S)-2-methyl-4-oxopentanoate.
What is the SMILES notation for (2S)-2-methyl-4-oxopentanoate?
The canonical SMILES for (2S)-2-methyl-4-oxopentanoate is CC(=O)C[C@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-methyl-4-oxopentanoate?
The InChIKey is UZTJTTKEYGHTNM-BYPYZUCNSA-M. The full InChI is InChI=1S/C6H10O3/c1-4(6(8)9)3-5(2)7/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1.
What are the key properties of (2S)-2-methyl-4-oxopentanoate?
(2S)-2-methyl-4-oxopentanoate has a molecular weight of 129.13 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-oxopentanoate is sourced from PubChem (CID 51382637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).