[(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate

C12H16O3 — CID 10560301

IUPAC[(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1/C(=O)[C@@]2(C)CC[C@@H]1C2
InChIInChI=1S/C12H16O3/c1-7(15-8(2)13)10-9-4-5-12(3,6-9)11(10)14/h9H,4-6H2,1-3H3/b10-7+/t9-,12+/m1/s1
InChIKeyZIBXSHHCMWGGEB-DTHKZTQTSA-N
MW208.26 g/mol
LogP2.21
Rot. Bonds1

About [(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate

[(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate (PubChem CID 10560301) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate
PubChem CID10560301
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1/C(=O)[C@@]2(C)CC[C@@H]1C2
InChIInChI=1S/C12H16O3/c1-7(15-8(2)13)10-9-4-5-12(3,6-9)11(10)14/h9H,4-6H2,1-3H3/b10-7+/t9-,12+/m1/s1
InChIKeyZIBXSHHCMWGGEB-DTHKZTQTSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate
CID 101189497
(1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one
CID 101352434
diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 174440048
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
1,2,3-trimethylbicyclo[2.2.1]hept-2-ene
CID 6452384
dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 102208222
[(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate
CID 102345881
methyl 4-oxobicyclo[3.2.1]octane-1-carboxylate
CID 12729447
(2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 139917267
[(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate
CID 70682853
[(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate
CID 6339509
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate
CID 155673445

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate?
The IUPAC name of [(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate (CID 10560301) is [(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate.
What is the SMILES notation for [(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate?
The canonical SMILES for [(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate is CC(=O)O/C(C)=C1/C(=O)[C@@]2(C)CC[C@@H]1C2.
What is the InChIKey of [(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate?
The InChIKey is ZIBXSHHCMWGGEB-DTHKZTQTSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(15-8(2)13)10-9-4-5-12(3,6-9)11(10)14/h9H,4-6H2,1-3H3/b10-7+/t9-,12+/m1/s1.
What are the key properties of [(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate?
[(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate has a molecular weight of 208.26 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate is sourced from PubChem (CID 10560301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).