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

C10H14O3 — CID 145395489

IUPAC(1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1(C)CCC=C(C)C1=O
InChIInChI=1S/C10H14O3/c1-7-5-4-6-10(3,9(7)12)13-8(2)11/h5H,4,6H2,1-3H3
InChIKeyUTWLIHOORLNESY-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds1

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

(1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate (PubChem CID 145395489) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate
PubChem CID145395489
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1(C)CCC=C(C)C1=O
InChIInChI=1S/C10H14O3/c1-7-5-4-6-10(3,9(7)12)13-8(2)11/h5H,4,6H2,1-3H3
InChIKeyUTWLIHOORLNESY-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
5-Methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione
CID 14563005
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
6-Ethoxy-6-methyl-2-cyclohexenone
CID 537457
[5-Methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 21604835
[1-[(E)-but-2-enoyl]cyclohexyl] acetate
CID 121009874
(1,2,3,5-Tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 121015968
[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 130965023
[5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 162870563
(3-Methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 11542843
[(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate
CID 23564160

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
The IUPAC name of (1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate (CID 145395489) is (1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
The canonical SMILES for (1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate is CC(=O)OC1(C)CCC=C(C)C1=O.
What is the InChIKey of (1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
The InChIKey is UTWLIHOORLNESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-5-4-6-10(3,9(7)12)13-8(2)11/h5H,4,6H2,1-3H3.
What are the key properties of (1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
(1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate has a molecular weight of 182.22 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2-oxocyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 145395489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).