3-oxobutyl 2-methylprop-2-enoate

C8H12O3 — CID 54268302

IUPAC3-oxobutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(C)=O
InChIInChI=1S/C8H12O3/c1-6(2)8(10)11-5-4-7(3)9/h1,4-5H2,2-3H3
InChIKeyRIICZLFVOYUKEO-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About 3-oxobutyl 2-methylprop-2-enoate

3-oxobutyl 2-methylprop-2-enoate (PubChem CID 54268302) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-oxobutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-oxobutyl 2-methylprop-2-enoate
PubChem CID54268302
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-oxobutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(C)=O
InChIInChI=1S/C8H12O3/c1-6(2)8(10)11-5-4-7(3)9/h1,4-5H2,2-3H3
InChIKeyRIICZLFVOYUKEO-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-oxobutyl 2-methylprop-2-enoate 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-oxobutyl 2-methylprop-2-enoate?
The IUPAC name of 3-oxobutyl 2-methylprop-2-enoate (CID 54268302) is 3-oxobutyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-oxobutyl 2-methylprop-2-enoate?
The canonical SMILES for 3-oxobutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(C)=O.
What is the InChIKey of 3-oxobutyl 2-methylprop-2-enoate?
The InChIKey is RIICZLFVOYUKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(2)8(10)11-5-4-7(3)9/h1,4-5H2,2-3H3.
What are the key properties of 3-oxobutyl 2-methylprop-2-enoate?
3-oxobutyl 2-methylprop-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutyl 2-methylprop-2-enoate is sourced from PubChem (CID 54268302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).