[(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate

C11H16O3 — CID 11788823

IUPAC[(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@]1(C)C(=O)C=C(C)C[C@@H]1C
InChIInChI=1S/C11H16O3/c1-7-5-8(2)11(4,10(13)6-7)14-9(3)12/h6,8H,5H2,1-4H3/t8-,11-/m0/s1
InChIKeyUXTMAYUMACZFAU-KWQFWETISA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds1

About [(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate

[(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate (PubChem CID 11788823) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate
PubChem CID11788823
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@]1(C)C(=O)C=C(C)C[C@@H]1C
InChIInChI=1S/C11H16O3/c1-7-5-8(2)11(4,10(13)6-7)14-9(3)12/h6,8H,5H2,1-4H3/t8-,11-/m0/s1
InChIKeyUXTMAYUMACZFAU-KWQFWETISA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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

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Related Compounds

2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 538920
[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162844602
[2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 162904295
2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-, (R)-
CID 24209837
Tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 13162591
tert-butyl (1R)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 134442511
Tert-butyl 2-(2-methyl-4-oxocyclohex-2-en-1-yl)acetate
CID 13683355
5-Methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione
CID 14563005
tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate
CID 45100839
2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate
CID 2728764
[2-Methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 15599831
[5-Methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 21604835

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate (CID 11788823) is [(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate is CC(=O)O[C@]1(C)C(=O)C=C(C)C[C@@H]1C.
What is the InChIKey of [(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate?
The InChIKey is UXTMAYUMACZFAU-KWQFWETISA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-8(2)11(4,10(13)6-7)14-9(3)12/h6,8H,5H2,1-4H3/t8-,11-/m0/s1.
What are the key properties of [(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate?
[(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-1,4,6-trimethyl-2-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 11788823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).