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

C13H18O2 — CID 66601563

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC1CC2C=CC1C2
InChIInChI=1S/C13H18O2/c1-2-3-13(14)15-7-6-12-9-10-4-5-11(12)8-10/h2-5,10-12H,6-9H2,1H3/b3-2+
InChIKeyJRRGLFCZWNRVIQ-NSCUHMNNSA-N
MW206.28 g/mol
LogP2.71
Rot. Bonds4

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

2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate (PubChem CID 66601563) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate
PubChem CID66601563
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC1CC2C=CC1C2
InChIInChI=1S/C13H18O2/c1-2-3-13(14)15-7-6-12-9-10-4-5-11(12)8-10/h2-5,10-12H,6-9H2,1H3/b3-2+
InChIKeyJRRGLFCZWNRVIQ-NSCUHMNNSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': '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-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate (CID 66601563) is 2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate is C/C=C/C(=O)OCCC1CC2C=CC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate?
The InChIKey is JRRGLFCZWNRVIQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-13(14)15-7-6-12-9-10-4-5-11(12)8-10/h2-5,10-12H,6-9H2,1H3/b3-2+.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate?
2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate has a molecular weight of 206.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate is sourced from PubChem (CID 66601563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).