4-oxopentyl 2-methylprop-2-enoate

C9H14O3 — CID 23108401

IUPAC4-oxopentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(C)=O
InChIInChI=1S/C9H14O3/c1-7(2)9(11)12-6-4-5-8(3)10/h1,4-6H2,2-3H3
InChIKeyPAOWSOBSKZWMLB-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About 4-oxopentyl 2-methylprop-2-enoate

4-oxopentyl 2-methylprop-2-enoate (PubChem CID 23108401) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-oxopentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-oxopentyl 2-methylprop-2-enoate
PubChem CID23108401
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-oxopentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(C)=O
InChIInChI=1S/C9H14O3/c1-7(2)9(11)12-6-4-5-8(3)10/h1,4-6H2,2-3H3
InChIKeyPAOWSOBSKZWMLB-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-oxopentyl 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 4-oxopentyl 2-methylprop-2-enoate?
The IUPAC name of 4-oxopentyl 2-methylprop-2-enoate (CID 23108401) is 4-oxopentyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-oxopentyl 2-methylprop-2-enoate?
The canonical SMILES for 4-oxopentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(C)=O.
What is the InChIKey of 4-oxopentyl 2-methylprop-2-enoate?
The InChIKey is PAOWSOBSKZWMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)9(11)12-6-4-5-8(3)10/h1,4-6H2,2-3H3.
What are the key properties of 4-oxopentyl 2-methylprop-2-enoate?
4-oxopentyl 2-methylprop-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl 2-methylprop-2-enoate is sourced from PubChem (CID 23108401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).