4-methyl-2-oxopentanoate

C6H9O3- — CID 3527278

IUPAC4-methyl-2-oxopentanoate
SMILESCC(C)CC(=O)C(=O)[O-]
InChIInChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1
InChIKeyBKAJNAXTPSGJCU-UHFFFAOYSA-M
MW129.13 g/mol
LogP-0.65
Rot. Bonds3

About 4-methyl-2-oxopentanoate

4-methyl-2-oxopentanoate (PubChem CID 3527278) has the molecular formula C6H9O3- and a molecular weight of 129.13 g/mol. Its IUPAC name is 4-methyl-2-oxopentanoate.

Molecular Properties

Compound Name4-methyl-2-oxopentanoate
PubChem CID3527278
Molecular FormulaC6H9O3-
Molecular Weight129.13 g/mol
Exact Mass129.06
IUPAC Name4-methyl-2-oxopentanoate
SMILESCC(C)CC(=O)C(=O)[O-]
InChIInChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1
InChIKeyBKAJNAXTPSGJCU-UHFFFAOYSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2-oxovaleric acid
CID 70
alpha-Keto-beta-methylvaleric acid
CID 47
(S)-3-methyl-2-oxopentanoate
CID 6857401
(3S)-3-methyl-2-oxopentanoic acid
CID 439286
Methyl 2-oxo-3-methylpentanoate
CID 545106
Sodium 4-methyl-2-oxovalerate
CID 4137900
(3R)-3-Methyl-2-oxopentanoic acid
CID 440877
3-Methyl-2-oxovalerate
CID 4298878
Sodium 3-methyl-2-oxopentanoate
CID 2724058
4-Methylpentanoate
CID 4275592
Calcium 4-methyl-2-oxovalerate
CID 6093735
Methyl 4-methyl-2-oxopentanoate
CID 546077

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxopentanoate?
The IUPAC name of 4-methyl-2-oxopentanoate (CID 3527278) is 4-methyl-2-oxopentanoate.
What is the SMILES notation for 4-methyl-2-oxopentanoate?
The canonical SMILES for 4-methyl-2-oxopentanoate is CC(C)CC(=O)C(=O)[O-].
What is the InChIKey of 4-methyl-2-oxopentanoate?
The InChIKey is BKAJNAXTPSGJCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 4-methyl-2-oxopentanoate?
4-methyl-2-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 4-methyl-2-oxopentanoate is sourced from PubChem (CID 3527278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).