ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate

C13H20O2 — CID 122546094

IUPACethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CCCC1CC=C(C)C
InChIInChI=1S/C13H20O2/c1-4-15-13(14)12-7-5-6-11(12)9-8-10(2)3/h7-8,11H,4-6,9H2,1-3H3
InChIKeyHASBNMSKRSZBIO-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds4

About ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate

ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate (PubChem CID 122546094) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate
PubChem CID122546094
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CCCC1CC=C(C)C
InChIInChI=1S/C13H20O2/c1-4-15-13(14)12-7-5-6-11(12)9-8-10(2)3/h7-8,11H,4-6,9H2,1-3H3
InChIKeyHASBNMSKRSZBIO-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate 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 ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate?
The IUPAC name of ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate (CID 122546094) is ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate is CCOC(=O)C1=CCCC1CC=C(C)C.
What is the InChIKey of ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate?
The InChIKey is HASBNMSKRSZBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-15-13(14)12-7-5-6-11(12)9-8-10(2)3/h7-8,11H,4-6,9H2,1-3H3.
What are the key properties of ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate?
ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 122546094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).