5-(2-formyloxiran-2-yl)pent-2-enoic acid

C8H10O4 — CID 87088682

IUPAC5-(2-formyloxiran-2-yl)pent-2-enoic acid
SMILESO=CC1(CCC=CC(=O)O)CO1
InChIInChI=1S/C8H10O4/c9-5-8(6-12-8)4-2-1-3-7(10)11/h1,3,5H,2,4,6H2,(H,10,11)
InChIKeyWABCKBOGDCWDPA-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.38
Rot. Bonds5

About 5-(2-formyloxiran-2-yl)pent-2-enoic acid

5-(2-formyloxiran-2-yl)pent-2-enoic acid (PubChem CID 87088682) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-(2-formyloxiran-2-yl)pent-2-enoic acid.

Molecular Properties

Compound Name5-(2-formyloxiran-2-yl)pent-2-enoic acid
PubChem CID87088682
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-(2-formyloxiran-2-yl)pent-2-enoic acid
SMILESO=CC1(CCC=CC(=O)O)CO1
InChIInChI=1S/C8H10O4/c9-5-8(6-12-8)4-2-1-3-7(10)11/h1,3,5H,2,4,6H2,(H,10,11)
InChIKeyWABCKBOGDCWDPA-UHFFFAOYSA-N
XLogP0.38
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-(2-formyloxiran-2-yl)pent-2-enoic 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 5-(2-formyloxiran-2-yl)pent-2-enoic acid?
The IUPAC name of 5-(2-formyloxiran-2-yl)pent-2-enoic acid (CID 87088682) is 5-(2-formyloxiran-2-yl)pent-2-enoic acid.
What is the SMILES notation for 5-(2-formyloxiran-2-yl)pent-2-enoic acid?
The canonical SMILES for 5-(2-formyloxiran-2-yl)pent-2-enoic acid is O=CC1(CCC=CC(=O)O)CO1.
What is the InChIKey of 5-(2-formyloxiran-2-yl)pent-2-enoic acid?
The InChIKey is WABCKBOGDCWDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-5-8(6-12-8)4-2-1-3-7(10)11/h1,3,5H,2,4,6H2,(H,10,11).
What are the key properties of 5-(2-formyloxiran-2-yl)pent-2-enoic acid?
5-(2-formyloxiran-2-yl)pent-2-enoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-formyloxiran-2-yl)pent-2-enoic acid is sourced from PubChem (CID 87088682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).