methyl 3-methyl-2-oxopentanoate

C7H12O3 — CID 545106

IUPACmethyl 3-methyl-2-oxopentanoate
SMILESCCC(C)C(=O)C(=O)OC
InChIInChI=1S/C7H12O3/c1-4-5(2)6(8)7(9)10-3/h5H,4H2,1-3H3
InChIKeyZPSBJVARKCHQDF-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.77
Rot. Bonds3

About methyl 3-methyl-2-oxopentanoate

methyl 3-methyl-2-oxopentanoate (PubChem CID 545106) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl 3-methyl-2-oxopentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-oxopentanoate
PubChem CID545106
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl 3-methyl-2-oxopentanoate
SMILESCCC(C)C(=O)C(=O)OC
InChIInChI=1S/C7H12O3/c1-4-5(2)6(8)7(9)10-3/h5H,4H2,1-3H3
InChIKeyZPSBJVARKCHQDF-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.77
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

(S)-3-methyl-2-oxopentanoate
CID 6857401
3-Methyl-2-oxovalerate
CID 4298878
Sodium 3-methyl-2-oxopentanoate
CID 2724058
Ethyl 3-methyl-2-oxopentanoate
CID 13129857
Npc323163
CID 3527278
Methyl 3-methylpentanoate
CID 519891
Methyl 4-methyl-2-oxopentanoate
CID 546077
Methyl 2-cyclopropyl-2-oxoacetate
CID 12211939
Methyl 3-methyl-4-oxopentanoate
CID 141183
Methyl 2-Oxovalerate
CID 642256
Ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
Methyl 2-(1-methylcyclopropyl)-2-oxoacetate
CID 88974877

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-oxopentanoate?
The IUPAC name of methyl 3-methyl-2-oxopentanoate (CID 545106) is methyl 3-methyl-2-oxopentanoate.
What is the SMILES notation for methyl 3-methyl-2-oxopentanoate?
The canonical SMILES for methyl 3-methyl-2-oxopentanoate is CCC(C)C(=O)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-oxopentanoate?
The InChIKey is ZPSBJVARKCHQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-5(2)6(8)7(9)10-3/h5H,4H2,1-3H3.
What are the key properties of methyl 3-methyl-2-oxopentanoate?
methyl 3-methyl-2-oxopentanoate has a molecular weight of 144.17 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-oxopentanoate is sourced from PubChem (CID 545106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).