[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

C11H12O3 — CID 639373

IUPAC[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@]1(C2CC2)C=CC=CC1=O
InChIInChI=1S/C11H12O3/c1-8(12)14-11(9-5-6-9)7-3-2-4-10(11)13/h2-4,7,9H,5-6H2,1H3/t11-/m1/s1
InChIKeyYPQIESMITHVSEK-LLVKDONJSA-N
MW192.21 g/mol
LogP1.39
Rot. Bonds2

About [(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 639373) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is [(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID639373
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@]1(C2CC2)C=CC=CC1=O
InChIInChI=1S/C11H12O3/c1-8(12)14-11(9-5-6-9)7-3-2-4-10(11)13/h2-4,7,9H,5-6H2,1H3/t11-/m1/s1
InChIKeyYPQIESMITHVSEK-LLVKDONJSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227
2-Methyl-6-allyl-2-acetoxy-cyclohexadienon
CID 129630020
2,6-Diallyl-2-acetoxy-cyclohexadienon
CID 129630025
6-Methyl-6-propan-2-ylpyran-2,5-dione
CID 135075553
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
(1,2,3,5-Tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 121015968
5-Acetyl-5-(2-methylprop-2-enyl)furan-2-one
CID 89028606
[1-Methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
CID 151863807
Ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate
CID 10922938

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 639373) is [(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is CC(=O)O[C@@]1(C2CC2)C=CC=CC1=O.
What is the InChIKey of [(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is YPQIESMITHVSEK-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(12)14-11(9-5-6-9)7-3-2-4-10(11)13/h2-4,7,9H,5-6H2,1H3/t11-/m1/s1.
What are the key properties of [(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 192.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 639373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).