5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one

C12H20O2 — CID 558764

IUPAC5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one
SMILESCC(C)COC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-9(2)8-14-11-5-10(13)6-12(3,4)7-11/h5,9H,6-8H2,1-4H3
InChIKeyUEGLGCLYXNLIGE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About 5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one

5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one (PubChem CID 558764) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one
PubChem CID558764
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one
SMILESCC(C)COC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-9(2)8-14-11-5-10(13)6-12(3,4)7-11/h5,9H,6-8H2,1-4H3
InChIKeyUEGLGCLYXNLIGE-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one (CID 558764) is 5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one is CC(C)COC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The InChIKey is UEGLGCLYXNLIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)8-14-11-5-10(13)6-12(3,4)7-11/h5,9H,6-8H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one?
5,5-dimethyl-3-(2-methylpropoxy)cyclohex-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.93, 3 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-methylpropoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 558764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).