1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate

C11H16O2 — CID 22169149

IUPAC1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate
SMILESCC(C)C(=O)OC12C=CC(CC1)C2
InChIInChI=1S/C11H16O2/c1-8(2)10(12)13-11-5-3-9(7-11)4-6-11/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyUJVBTBOHZPZUNA-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds2

About 1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate

1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate (PubChem CID 22169149) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate.

Molecular Properties

Compound Name1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate
PubChem CID22169149
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate
SMILESCC(C)C(=O)OC12C=CC(CC1)C2
InChIInChI=1S/C11H16O2/c1-8(2)10(12)13-11-5-3-9(7-11)4-6-11/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyUJVBTBOHZPZUNA-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate?
The IUPAC name of 1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate (CID 22169149) is 1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate.
What is the SMILES notation for 1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate?
The canonical SMILES for 1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate is CC(C)C(=O)OC12C=CC(CC1)C2.
What is the InChIKey of 1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate?
The InChIKey is UJVBTBOHZPZUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)10(12)13-11-5-3-9(7-11)4-6-11/h3,5,8-9H,4,6-7H2,1-2H3.
What are the key properties of 1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate?
1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate has a molecular weight of 180.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate is sourced from PubChem (CID 22169149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).