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

C11H14O2 — CID 87967960

IUPAC2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1CC2C=CC1C2
InChIInChI=1S/C11H14O2/c1-2-3-11(12)13-10-7-8-4-5-9(10)6-8/h2-5,8-10H,6-7H2,1H3/b3-2+
InChIKeyKYMMVVXPCNZMEH-NSCUHMNNSA-N
MW178.23 g/mol
LogP2.07
Rot. Bonds2

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

2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate (PubChem CID 87967960) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate
PubChem CID87967960
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1CC2C=CC1C2
InChIInChI=1S/C11H14O2/c1-2-3-11(12)13-10-7-8-4-5-9(10)6-8/h2-5,8-10H,6-7H2,1H3/b3-2+
InChIKeyKYMMVVXPCNZMEH-NSCUHMNNSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.07
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)-but-2-enoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate (CID 87967960) is 2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate is C/C=C/C(=O)OC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate?
The InChIKey is KYMMVVXPCNZMEH-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-11(12)13-10-7-8-4-5-9(10)6-8/h2-5,8-10H,6-7H2,1H3/b3-2+.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate?
2-bicyclo[2.2.1]hept-5-enyl (E)-but-2-enoate has a molecular weight of 178.23 g/mol, XLogP of 2.07, 2 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)-but-2-enoate is sourced from PubChem (CID 87967960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).