2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H22O4 — CID 19706221

IUPAC2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2
InChIInChI=1S/C18H22O4/c19-17(15-9-11-1-3-13(15)7-11)21-5-6-22-18(20)16-10-12-2-4-14(16)8-12/h1-4,11-16H,5-10H2
InChIKeyPMPSCAWDKIVFRW-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.50
Rot. Bonds5

About 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 19706221) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID19706221
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2
InChIInChI=1S/C18H22O4/c19-17(15-9-11-1-3-13(15)7-11)21-5-6-22-18(20)16-10-12-2-4-14(16)8-12/h1-4,11-16H,5-10H2
InChIKeyPMPSCAWDKIVFRW-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl 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 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 19706221) is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2.
What is the InChIKey of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PMPSCAWDKIVFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c19-17(15-9-11-1-3-13(15)7-11)21-5-6-22-18(20)16-10-12-2-4-14(16)8-12/h1-4,11-16H,5-10H2.
What are the key properties of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 19706221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).