[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate

C11H16O3 — CID 11528517

IUPAC[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)=CC[C@@H]1C(C)=O
InChIInChI=1S/C11H16O3/c1-7-4-5-10(8(2)12)11(6-7)14-9(3)13/h4,10-11H,5-6H2,1-3H3/t10-,11+/m1/s1
InChIKeyXCXCEBSNMOTXOL-MNOVXSKESA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds2

About [(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate

[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate (PubChem CID 11528517) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate
PubChem CID11528517
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)=CC[C@@H]1C(C)=O
InChIInChI=1S/C11H16O3/c1-7-4-5-10(8(2)12)11(6-7)14-9(3)13/h4,10-11H,5-6H2,1-3H3/t10-,11+/m1/s1
InChIKeyXCXCEBSNMOTXOL-MNOVXSKESA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]ethanone
CID 58114065
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
4-acetyl-5-methoxycyclohexene-1-carboxylic acid
CID 163901559
[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
CID 5319830
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
[(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 10249210
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547
[[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-methoxymethylidene]tungsten
CID 134979753
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate (CID 11528517) is [(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1CC(C)=CC[C@@H]1C(C)=O.
What is the InChIKey of [(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is XCXCEBSNMOTXOL-MNOVXSKESA-N. The full InChI is InChI=1S/C11H16O3/c1-7-4-5-10(8(2)12)11(6-7)14-9(3)13/h4,10-11H,5-6H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of [(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate?
[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 11528517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).