5,5-dimethyl-3-oxocyclohexen-1-olate

C8H11O2- — CID 27871193

IUPAC5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C=C([O-])C1
InChIInChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3/p-1
InChIKeyPQZVNKWTNLBLHJ-UHFFFAOYSA-M
MW139.17 g/mol
LogP0.62
Rot. Bonds

About 5,5-dimethyl-3-oxocyclohexen-1-olate

5,5-dimethyl-3-oxocyclohexen-1-olate (PubChem CID 27871193) has the molecular formula C8H11O2- and a molecular weight of 139.17 g/mol. Its IUPAC name is 5,5-dimethyl-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name5,5-dimethyl-3-oxocyclohexen-1-olate
PubChem CID27871193
Molecular FormulaC8H11O2-
Molecular Weight139.17 g/mol
Exact Mass139.08
IUPAC Name5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C=C([O-])C1
InChIInChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3/p-1
InChIKeyPQZVNKWTNLBLHJ-UHFFFAOYSA-M
XLogP0.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Cyclohexen-1-one, 3-ethoxy-5,5-dimethyl-
CID 138710
5-Hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 13964534
5,5-Dimethyl-cyclohex-2-enone-3-ol
CID 137957
2-Cyclohexen-1-one, 3-methoxy-5,5-dimethyl-
CID 138318
2-Cyclohexen-1-one, 3-hydroxy-5-methyl-
CID 429063
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
2-Cyclohexen-1-one, 3-ethoxy-5-methyl-
CID 10855691
5,5-Dimethyl-3-oxocyclohex-1-en-1-yl acetate
CID 10899288
6,6-Dimethylcyclohex-3-ene-1,2-dione
CID 642509
Sodium 5,5-dimethyl-3-oxocyclohexen-1-olate
CID 23668389
(5,5-Dimethyl-3-oxocyclohexen-1-yl)oxidanium
CID 134864552
Hydroxy-5,5-dimethylcyclohex-2-enone
CID 11029922

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-oxocyclohexen-1-olate?
The IUPAC name of 5,5-dimethyl-3-oxocyclohexen-1-olate (CID 27871193) is 5,5-dimethyl-3-oxocyclohexen-1-olate.
What is the SMILES notation for 5,5-dimethyl-3-oxocyclohexen-1-olate?
The canonical SMILES for 5,5-dimethyl-3-oxocyclohexen-1-olate is CC1(C)CC(=O)C=C([O-])C1.
What is the InChIKey of 5,5-dimethyl-3-oxocyclohexen-1-olate?
The InChIKey is PQZVNKWTNLBLHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3/p-1.
What are the key properties of 5,5-dimethyl-3-oxocyclohexen-1-olate?
5,5-dimethyl-3-oxocyclohexen-1-olate has a molecular weight of 139.17 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-oxocyclohexen-1-olate is sourced from PubChem (CID 27871193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).