(1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate

C11H16O3 — CID 86093655

IUPAC(1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate
SMILESCCC1(OC(C)=O)CCC(C)=CC1=O
InChIInChI=1S/C11H16O3/c1-4-11(14-9(3)12)6-5-8(2)7-10(11)13/h7H,4-6H2,1-3H3
InChIKeyXWRYGOKTCYUTEH-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds2

About (1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate

(1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate (PubChem CID 86093655) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate
PubChem CID86093655
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate
SMILESCCC1(OC(C)=O)CCC(C)=CC1=O
InChIInChI=1S/C11H16O3/c1-4-11(14-9(3)12)6-5-8(2)7-10(11)13/h7H,4-6H2,1-3H3
InChIKeyXWRYGOKTCYUTEH-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91464345
[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
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
2,5-Dimethyl-2-pent-4-enylfuran-3-one
CID 85974375
[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
[4-Acetyloxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 21604836
[(2S,4E,8E,12E)-18-acetyloxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,19-dioxo-16-bicyclo[13.2.2]nonadeca-1(18),4,8,12,15-pentaenyl] acetate
CID 25243535

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate?
The IUPAC name of (1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate (CID 86093655) is (1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate?
The canonical SMILES for (1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate is CCC1(OC(C)=O)CCC(C)=CC1=O.
What is the InChIKey of (1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate?
The InChIKey is XWRYGOKTCYUTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-11(14-9(3)12)6-5-8(2)7-10(11)13/h7H,4-6H2,1-3H3.
What are the key properties of (1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate?
(1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate has a molecular weight of 196.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 86093655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).