2-cyclopentylidene-3-methoxy-3-oxopropanoic acid

C9H12O4 — CID 5324048

IUPAC2-cyclopentylidene-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)=C1CCCC1
InChIInChI=1S/C9H12O4/c1-13-9(12)7(8(10)11)6-4-2-3-5-6/h2-5H2,1H3,(H,10,11)
InChIKeyBVFZQNIZBRGLLE-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.11
Rot. Bonds2

About 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid

2-cyclopentylidene-3-methoxy-3-oxopropanoic acid (PubChem CID 5324048) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-cyclopentylidene-3-methoxy-3-oxopropanoic acid
PubChem CID5324048
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-cyclopentylidene-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)=C1CCCC1
InChIInChI=1S/C9H12O4/c1-13-9(12)7(8(10)11)6-4-2-3-5-6/h2-5H2,1H3,(H,10,11)
InChIKeyBVFZQNIZBRGLLE-UHFFFAOYSA-N
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid 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 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid (CID 5324048) is 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid is COC(=O)C(C(=O)O)=C1CCCC1.
What is the InChIKey of 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid?
The InChIKey is BVFZQNIZBRGLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-13-9(12)7(8(10)11)6-4-2-3-5-6/h2-5H2,1H3,(H,10,11).
What are the key properties of 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid?
2-cyclopentylidene-3-methoxy-3-oxopropanoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylidene-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 5324048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).