5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one

C12H20O2 — CID 135080473

IUPAC5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(OC(C)(C)C)C1
InChIInChI=1S/C12H20O2/c1-11(2,3)14-10-6-9(13)7-12(4,5)8-10/h6H,7-8H2,1-5H3
InChIKeyRDLUEKJFVJIUQJ-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds1

About 5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one

5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one (PubChem CID 135080473) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
PubChem CID135080473
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(OC(C)(C)C)C1
InChIInChI=1S/C12H20O2/c1-11(2,3)14-10-6-9(13)7-12(4,5)8-10/h6H,7-8H2,1-5H3
InChIKeyRDLUEKJFVJIUQJ-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
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
Ethanone, 1-(4-methoxy-2,2,6,6-tetramethyl-3-cyclohexen-1-yl)-
CID 86027
(5,5-Dimethyl-3-oxocyclohexen-1-yl) cyclopropanecarboxylate
CID 44312793
2,2-Dimethyl-propionic acid 3-oxo-cyclohex-1-enyl ester
CID 12049553
5,5-Dimethyl-cyclohex-2-enone-3-ol
CID 137957
2-Cyclohexen-1-one, 3-methoxy-5,5-dimethyl-
CID 138318
Penichrypyrone A
CID 146683516
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
Sodium 5,5-dimethyl-3-oxocyclohexen-1-olate
CID 23668389
(5,5-Dimethyl-3-oxocyclohexen-1-yl)oxidanium
CID 134864552

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one (CID 135080473) is 5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(OC(C)(C)C)C1.
What is the InChIKey of 5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one?
The InChIKey is RDLUEKJFVJIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2,3)14-10-6-9(13)7-12(4,5)8-10/h6H,7-8H2,1-5H3.
What are the key properties of 5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one?
5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one is sourced from PubChem (CID 135080473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).