(3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate

C10H14O3 — CID 11694009

IUPAC(3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1C(=O)C(C)=CCC1C
InChIInChI=1S/C10H14O3/c1-6-4-5-7(2)10(9(6)12)13-8(3)11/h4,7,10H,5H2,1-3H3
InChIKeyYOAOTZPSYXIKJD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds1

About (3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate

(3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate (PubChem CID 11694009) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate
PubChem CID11694009
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1C(=O)C(C)=CCC1C
InChIInChI=1S/C10H14O3/c1-6-4-5-7(2)10(9(6)12)13-8(3)11/h4,7,10H,5H2,1-3H3
InChIKeyYOAOTZPSYXIKJD-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162844602
(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,9Z,12S)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione
CID 130467621
6-Methoxy-4-prop-2-enylcyclohex-2-en-1-one
CID 54415987
(E)-ethyl 4-cyclohexyl-2-oxobut-3-enoate
CID 86644266
(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
Acetic acid 2-oxo-cyclohex-3-enyl ester
CID 11389500
Ethyl 3-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 16099663
(5S,6R)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 45097229
methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate
CID 135074046
6-Ethoxy-6-methyl-2-cyclohexenone
CID 537457

Frequently Asked Questions

What is the IUPAC name of (3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
The IUPAC name of (3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate (CID 11694009) is (3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
The canonical SMILES for (3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate is CC(=O)OC1C(=O)C(C)=CCC1C.
What is the InChIKey of (3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
The InChIKey is YOAOTZPSYXIKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-4-5-7(2)10(9(6)12)13-8(3)11/h4,7,10H,5H2,1-3H3.
What are the key properties of (3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
(3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethyl-2-oxocyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 11694009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).