(6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate

C11H16O3 — CID 11665579

IUPAC(6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate
SMILESCCC1C(C)C=CC(=O)C1OC(C)=O
InChIInChI=1S/C11H16O3/c1-4-9-7(2)5-6-10(13)11(9)14-8(3)12/h5-7,9,11H,4H2,1-3H3
InChIKeyYQTFVVMHNKZLAL-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds2

About (6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate

(6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate (PubChem CID 11665579) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate
PubChem CID11665579
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate
SMILESCCC1C(C)C=CC(=O)C1OC(C)=O
InChIInChI=1S/C11H16O3/c1-4-9-7(2)5-6-10(13)11(9)14-8(3)12/h5-7,9,11H,4H2,1-3H3
InChIKeyYQTFVVMHNKZLAL-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Siglure
CID 164964
(3-Methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate
CID 162914739
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate
CID 162914740
(1E,4S,10Z,13S)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 117990622
(1E,4S,9Z,12S)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione
CID 130467621
(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 130467644
5-Acetoxymethyl-2-cyclohexen-1-one
CID 14039097
6-Methoxy-4-prop-2-enylcyclohex-2-en-1-one
CID 54415987
1-Methylpropyl trans-6-methyl-3-cyclohexene-1-carboxylate
CID 68112639
(E)-ethyl 4-cyclohexyl-2-oxobut-3-enoate
CID 86644266
(1E,4S,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 155810731
(1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione
CID 155814830

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate?
The IUPAC name of (6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate (CID 11665579) is (6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate?
The canonical SMILES for (6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate is CCC1C(C)C=CC(=O)C1OC(C)=O.
What is the InChIKey of (6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate?
The InChIKey is YQTFVVMHNKZLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-9-7(2)5-6-10(13)11(9)14-8(3)12/h5-7,9,11H,4H2,1-3H3.
What are the key properties of (6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate?
(6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-5-methyl-2-oxocyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 11665579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).