pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H18O2 — CID 135044959

IUPACpent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H18O2/c1-2-3-4-7-15-13(14)12-9-10-5-6-11(12)8-10/h2,5-6,10-12H,1,3-4,7-9H2
InChIKeyCFCUUCBSIHBPJE-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.71
Rot. Bonds5

About pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 135044959) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID135044959
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namepent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H18O2/c1-2-3-4-7-15-13(14)12-9-10-5-6-11(12)8-10/h2,5-6,10-12H,1,3-4,7-9H2
InChIKeyCFCUUCBSIHBPJE-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-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 pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 135044959) is pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CCCCOC(=O)C1CC2C=CC1C2.
What is the InChIKey of pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CFCUUCBSIHBPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-4-7-15-13(14)12-9-10-5-6-11(12)8-10/h2,5-6,10-12H,1,3-4,7-9H2.
What are the key properties of pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 206.28 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 135044959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).