[(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate

C10H12O3 — CID 45276364

IUPAC[(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate
SMILESCC(=O)OC1=C[C@H]2CC[C@@H]1CC2=O
InChIInChI=1S/C10H12O3/c1-6(11)13-10-5-7-2-3-8(10)4-9(7)12/h5,7-8H,2-4H2,1H3/t7-,8-/m1/s1
InChIKeyJPVLPXCNVQLWIO-HTQZYQBOSA-N
MW180.20 g/mol
LogP1.43
Rot. Bonds1

About [(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate

[(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate (PubChem CID 45276364) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is [(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate.

Molecular Properties

Compound Name[(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate
PubChem CID45276364
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name[(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate
SMILESCC(=O)OC1=C[C@H]2CC[C@@H]1CC2=O
InChIInChI=1S/C10H12O3/c1-6(11)13-10-5-7-2-3-8(10)4-9(7)12/h5,7-8H,2-4H2,1H3/t7-,8-/m1/s1
InChIKeyJPVLPXCNVQLWIO-HTQZYQBOSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 118994188
(1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one
CID 102164387
5-chlorobicyclo[2.2.2]oct-5-en-2-one
CID 130030918
(3-oxo-2-azabicyclo[2.2.0]hex-5-en-5-yl) acetate
CID 13163113
(3-methylcycloocten-1-yl) acetate
CID 73165739
[(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
CID 11096654
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate
CID 138976903
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15541561
(5-cyclopropyl-2-pyridinyl) acetate
CID 174713182
(2-bromo-5-oxo-2H-furan-3-yl) acetate
CID 14526742
(2-bromo-5-cyclopropylphenyl) acetate
CID 150310157

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate?
The IUPAC name of [(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate (CID 45276364) is [(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate.
What is the SMILES notation for [(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate?
The canonical SMILES for [(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate is CC(=O)OC1=C[C@H]2CC[C@@H]1CC2=O.
What is the InChIKey of [(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate?
The InChIKey is JPVLPXCNVQLWIO-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(11)13-10-5-7-2-3-8(10)4-9(7)12/h5,7-8H,2-4H2,1H3/t7-,8-/m1/s1.
What are the key properties of [(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate?
[(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate has a molecular weight of 180.20 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate is sourced from PubChem (CID 45276364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).