2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate

C13H18O2 — CID 177295340

IUPAC2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)OC1CC2C=CC1C2
InChIInChI=1S/C13H18O2/c1-3-4-9(2)13(14)15-12-8-10-5-6-11(12)7-10/h4-6,10-12H,3,7-8H2,1-2H3/b9-4+
InChIKeyWPHVJEQVXALHFS-RUDMXATFSA-N
MW206.28 g/mol
LogP2.85
Rot. Bonds3

About 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate

2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate (PubChem CID 177295340) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate
PubChem CID177295340
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)OC1CC2C=CC1C2
InChIInChI=1S/C13H18O2/c1-3-4-9(2)13(14)15-12-8-10-5-6-11(12)7-10/h4-6,10-12H,3,7-8H2,1-2H3/b9-4+
InChIKeyWPHVJEQVXALHFS-RUDMXATFSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.85
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 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate (CID 177295340) is 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate is CC/C=C(\C)C(=O)OC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate?
The InChIKey is WPHVJEQVXALHFS-RUDMXATFSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-9(2)13(14)15-12-8-10-5-6-11(12)7-10/h4-6,10-12H,3,7-8H2,1-2H3/b9-4+.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate?
2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate has a molecular weight of 206.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl (E)-2-methylpent-2-enoate is sourced from PubChem (CID 177295340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).