2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione

C11H14O3 — CID 141395830

IUPAC2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione
SMILESCC1=CC(=O)CC(C2CCCO2)C1=O
InChIInChI=1S/C11H14O3/c1-7-5-8(12)6-9(11(7)13)10-3-2-4-14-10/h5,9-10H,2-4,6H2,1H3
InChIKeyBATRPBRHRUASFB-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.27
Rot. Bonds1

About 2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione

2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione (PubChem CID 141395830) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione
PubChem CID141395830
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione
SMILESCC1=CC(=O)CC(C2CCCO2)C1=O
InChIInChI=1S/C11H14O3/c1-7-5-8(12)6-9(11(7)13)10-3-2-4-14-10/h5,9-10H,2-4,6H2,1H3
InChIKeyBATRPBRHRUASFB-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-pentyl-1,3,3a,6a-tetrahydro-4H-cyclopenta[c]furan-4-one
CID 13540146
3,3a,7,7a-tetrahydro-2H-1-benzofuran-6-one
CID 53802328
6-(4,5-Dimethyloxolan-2-yl)-4-methylcyclohex-4-ene-1,3-dione
CID 53905538
(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one
CID 59456476
6-[1-(Oxolan-2-yl)ethyl]cyclohexa-2,4-dien-1-one
CID 174600201
5-Methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione
CID 174961267
Oxolan-3-yl-(4-propan-2-ylcyclohex-3-en-1-yl)methanone
CID 176864826
(3aS,7aS)-6-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-2,4-dione
CID 11116410
4-[(Oxolan-2-yl)methyl]cyclohex-2-en-1-one
CID 13213619
Cyclohexen-1-yl(oxolan-3-yl)methanone
CID 62077800
Cyclohepten-1-yl(oxolan-3-yl)methanone
CID 62078146
Cyclopenten-1-yl(oxolan-3-yl)methanone
CID 62078833

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione?
The IUPAC name of 2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione (CID 141395830) is 2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione?
The canonical SMILES for 2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione is CC1=CC(=O)CC(C2CCCO2)C1=O.
What is the InChIKey of 2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione?
The InChIKey is BATRPBRHRUASFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-5-8(12)6-9(11(7)13)10-3-2-4-14-10/h5,9-10H,2-4,6H2,1H3.
What are the key properties of 2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione?
2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione has a molecular weight of 194.23 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(oxolan-2-yl)cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 141395830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).