[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate

C10H14O2 — CID 89153574

IUPAC[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
SMILESCC(=O)OCC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H14O2/c1-7(11)12-6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-6H2,1H3/t8-,9+,10?/m1/s1
InChIKeyJHPLUQZQEHCSIP-ZDGBYWQASA-N
MW166.22 g/mol
LogP1.76
Rot. Bonds2

About [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate

[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate (PubChem CID 89153574) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
PubChem CID89153574
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
SMILESCC(=O)OCC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H14O2/c1-7(11)12-6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-6H2,1H3/t8-,9+,10?/m1/s1
InChIKeyJHPLUQZQEHCSIP-ZDGBYWQASA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.76
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 [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The IUPAC name of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate (CID 89153574) is [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate.
What is the SMILES notation for [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The canonical SMILES for [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate is CC(=O)OCC1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The InChIKey is JHPLUQZQEHCSIP-ZDGBYWQASA-N. The full InChI is InChI=1S/C10H14O2/c1-7(11)12-6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-6H2,1H3/t8-,9+,10?/m1/s1.
What are the key properties of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate has a molecular weight of 166.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate is sourced from PubChem (CID 89153574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).