ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid

C13H18O5 — CID 87794544

IUPACethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
SMILESC=COC(C)=O.O=C(O)C1=CCCC1CC1CO1
InChIInChI=1S/C9H12O3.C4H6O2/c10-9(11)8-3-1-2-6(8)4-7-5-12-7;1-3-6-4(2)5/h3,6-7H,1-2,4-5H2,(H,10,11);3H,1H2,2H3
InChIKeyHFLMSOYIOGILCU-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.89
Rot. Bonds4

About ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid

ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid (PubChem CID 87794544) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Nameethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
PubChem CID87794544
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
SMILESC=COC(C)=O.O=C(O)C1=CCCC1CC1CO1
InChIInChI=1S/C9H12O3.C4H6O2/c10-9(11)8-3-1-2-6(8)4-7-5-12-7;1-3-6-4(2)5/h3,6-7H,1-2,4-5H2,(H,10,11);3H,1H2,2H3
InChIKeyHFLMSOYIOGILCU-UHFFFAOYSA-N
XLogP1.89
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic 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 ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
The IUPAC name of ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid (CID 87794544) is ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid.
What is the SMILES notation for ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
The canonical SMILES for ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid is C=COC(C)=O.O=C(O)C1=CCCC1CC1CO1.
What is the InChIKey of ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
The InChIKey is HFLMSOYIOGILCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C4H6O2/c10-9(11)8-3-1-2-6(8)4-7-5-12-7;1-3-6-4(2)5/h3,6-7H,1-2,4-5H2,(H,10,11);3H,1H2,2H3.
What are the key properties of ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid is sourced from PubChem (CID 87794544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).