[(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate

C11H16O2 — CID 67894985

IUPAC[(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate
SMILESCCCC(=O)OC1=CC2CC[C@@H]1C2
InChIInChI=1S/C11H16O2/c1-2-3-11(12)13-10-7-8-4-5-9(10)6-8/h7-9H,2-6H2,1H3/t8?,9-/m1/s1
InChIKeyYNLWRODVRNRJCD-YGPZHTELSA-N
MW180.25 g/mol
LogP2.64
Rot. Bonds3

About [(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate

[(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate (PubChem CID 67894985) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is [(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate.

Molecular Properties

Compound Name[(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate
PubChem CID67894985
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name[(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate
SMILESCCCC(=O)OC1=CC2CC[C@@H]1C2
InChIInChI=1S/C11H16O2/c1-2-3-11(12)13-10-7-8-4-5-9(10)6-8/h7-9H,2-6H2,1H3/t8?,9-/m1/s1
InChIKeyYNLWRODVRNRJCD-YGPZHTELSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate?
The IUPAC name of [(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate (CID 67894985) is [(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate.
What is the SMILES notation for [(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate?
The canonical SMILES for [(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate is CCCC(=O)OC1=CC2CC[C@@H]1C2.
What is the InChIKey of [(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate?
The InChIKey is YNLWRODVRNRJCD-YGPZHTELSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-11(12)13-10-7-8-4-5-9(10)6-8/h7-9H,2-6H2,1H3/t8?,9-/m1/s1.
What are the key properties of [(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate?
[(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate has a molecular weight of 180.25 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-bicyclo[2.2.1]hept-2-enyl] butanoate is sourced from PubChem (CID 67894985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).