3-methylbutyl 2-oxopropanoate

C8H14O3 — CID 537682

IUPAC3-methylbutyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCC(C)C
InChIInChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
InChIKeyLBKWGGFVEDOVEP-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds4

About 3-methylbutyl 2-oxopropanoate

3-methylbutyl 2-oxopropanoate (PubChem CID 537682) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-methylbutyl 2-oxopropanoate.

Molecular Properties

Compound Name3-methylbutyl 2-oxopropanoate
PubChem CID537682
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-methylbutyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCC(C)C
InChIInChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
InChIKeyLBKWGGFVEDOVEP-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylbutyl 2-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-oxopropanoate?
The IUPAC name of 3-methylbutyl 2-oxopropanoate (CID 537682) is 3-methylbutyl 2-oxopropanoate.
What is the SMILES notation for 3-methylbutyl 2-oxopropanoate?
The canonical SMILES for 3-methylbutyl 2-oxopropanoate is CC(=O)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-oxopropanoate?
The InChIKey is LBKWGGFVEDOVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3.
What are the key properties of 3-methylbutyl 2-oxopropanoate?
3-methylbutyl 2-oxopropanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-oxopropanoate is sourced from PubChem (CID 537682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).