(1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate

C13H16O2 — CID 140370082

IUPAC(1-ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
SMILESCC(=C)C(=O)OC1=CC2CCC1(C2)C=C
InChIInChI=1S/C13H16O2/c1-4-13-6-5-10(8-13)7-11(13)15-12(14)9(2)3/h4,7,10H,1-2,5-6,8H2,3H3
InChIKeyGSJSLQQGKXSEFJ-UHFFFAOYSA-N
MW204.26 g/mol
LogP3.20
Rot. Bonds4

About (1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate

(1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate (PubChem CID 140370082) has the molecular formula C13H16O2 and a molecular weight of 204.26 g/mol. Its IUPAC name is (1-ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
PubChem CID140370082
Molecular FormulaC13H16O2
Molecular Weight204.26 g/mol
Exact Mass204.12
IUPAC Name(1-ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
SMILESCC(=C)C(=O)OC1=CC2CCC1(C2)C=C
InChIInChI=1S/C13H16O2/c1-4-13-6-5-10(8-13)7-11(13)15-12(14)9(2)3/h4,7,10H,1-2,5-6,8H2,3H3
InChIKeyGSJSLQQGKXSEFJ-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity365

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate?
The IUPAC name of (1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate (CID 140370082) is (1-ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate is CC(=C)C(=O)OC1=CC2CCC1(C2)C=C.
What is the InChIKey of (1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate?
The InChIKey is GSJSLQQGKXSEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-13-6-5-10(8-13)7-11(13)15-12(14)9(2)3/h4,7,10H,1-2,5-6,8H2,3H3.
What are the key properties of (1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate?
(1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate has a molecular weight of 204.26 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 140370082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).