1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate

C11H16O3 — CID 132561693

IUPAC1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1CC=CC(=O)C1
InChIInChI=1S/C11H16O3/c1-8(14-9(2)12)6-10-4-3-5-11(13)7-10/h3,5,8,10H,4,6-7H2,1-2H3
InChIKeyLGHKOYZKBIPPBI-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds3

About 1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate

1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate (PubChem CID 132561693) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
PubChem CID132561693
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1CC=CC(=O)C1
InChIInChI=1S/C11H16O3/c1-8(14-9(2)12)6-10-4-3-5-11(13)7-10/h3,5,8,10H,4,6-7H2,1-2H3
InChIKeyLGHKOYZKBIPPBI-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

5-(hydroxymethyl)cyclohex-2-en-1-one
CID 13073151
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate
CID 21137989
[(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate
CID 10776677
butan-2-yl acetate;prop-2-enoic acid
CID 167635036
[1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747729
[(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate
CID 171404592
1-(4-oxocyclohexyl)propan-2-yl carbamate
CID 174220891
[(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
CID 162971676
(5S)-5-(methoxymethoxy)cyclohex-2-en-1-one
CID 11686945
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate?
The IUPAC name of 1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate (CID 132561693) is 1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate.
What is the SMILES notation for 1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate?
The canonical SMILES for 1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate is CC(=O)OC(C)CC1CC=CC(=O)C1.
What is the InChIKey of 1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate?
The InChIKey is LGHKOYZKBIPPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(14-9(2)12)6-10-4-3-5-11(13)7-10/h3,5,8,10H,4,6-7H2,1-2H3.
What are the key properties of 1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate?
1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate has a molecular weight of 196.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate is sourced from PubChem (CID 132561693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).