5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one

C12H18O — CID 15890167

IUPAC5,5-dimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
SMILESCC(=CC1=CC(=O)CC(C1)(C)C)C
InChIInChI=1S/C12H18O/c1-9(2)5-10-6-11(13)8-12(3,4)7-10/h5-6H,7-8H2,1-4H3
InChIKeyIYDPEWYNGYMNOR-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.90
Rot. Bonds1

About 5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one

5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one (PubChem CID 15890167) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one
PubChem CID15890167
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name5,5-dimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
SMILESCC(=CC1=CC(=O)CC(C1)(C)C)C
InChIInChI=1S/C12H18O/c1-9(2)5-10-6-11(13)8-12(3,4)7-10/h5-6H,7-8H2,1-4H3
InChIKeyIYDPEWYNGYMNOR-UHFFFAOYSA-N
XLogP2.90
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity275

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one (CID 15890167) is 5,5-dimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one is CC(=CC1=CC(=O)CC(C1)(C)C)C.
What is the InChIKey of 5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one?
The InChIKey is IYDPEWYNGYMNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9(2)5-10-6-11(13)8-12(3,4)7-10/h5-6H,7-8H2,1-4H3.
What are the key properties of 5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one?
5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 15890167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).