methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate

C9H10O4 — CID 123551385

IUPACmethyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1(O)C=CC(=O)C1
InChIInChI=1S/C9H10O4/c1-13-8(11)3-5-9(12)4-2-7(10)6-9/h2-5,12H,6H2,1H3
InChIKeyMEKKGDYNMBGQHP-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.02
Rot. Bonds2

About methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate

methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate (PubChem CID 123551385) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate
PubChem CID123551385
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Namemethyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1(O)C=CC(=O)C1
InChIInChI=1S/C9H10O4/c1-13-8(11)3-5-9(12)4-2-7(10)6-9/h2-5,12H,6H2,1H3
InChIKeyMEKKGDYNMBGQHP-UHFFFAOYSA-N
XLogP-0.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-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 methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate (CID 123551385) is methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate is COC(=O)C=CC1(O)C=CC(=O)C1.
What is the InChIKey of methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate?
The InChIKey is MEKKGDYNMBGQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-13-8(11)3-5-9(12)4-2-7(10)6-9/h2-5,12H,6H2,1H3.
What are the key properties of methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate?
methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate has a molecular weight of 182.18 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxy-4-oxocyclopent-2-en-1-yl)prop-2-enoate is sourced from PubChem (CID 123551385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).