2,2-dimethyl-3-phenylcyclohex-3-en-1-one

C14H16O — CID 10798099

IUPAC2,2-dimethyl-3-phenylcyclohex-3-en-1-one
SMILESCC1(C)C(=O)CCC=C1c1ccccc1
InChIInChI=1S/C14H16O/c1-14(2)12(9-6-10-13(14)15)11-7-4-3-5-8-11/h3-5,7-9H,6,10H2,1-2H3
InChIKeyHKNSLZJDASGDMG-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.46
Rot. Bonds1

About 2,2-dimethyl-3-phenylcyclohex-3-en-1-one

2,2-dimethyl-3-phenylcyclohex-3-en-1-one (PubChem CID 10798099) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenylcyclohex-3-en-1-one.

Molecular Properties

Compound Name2,2-dimethyl-3-phenylcyclohex-3-en-1-one
PubChem CID10798099
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name2,2-dimethyl-3-phenylcyclohex-3-en-1-one
SMILESCC1(C)C(=O)CCC=C1c1ccccc1
InChIInChI=1S/C14H16O/c1-14(2)12(9-6-10-13(14)15)11-7-4-3-5-8-11/h3-5,7-9H,6,10H2,1-2H3
InChIKeyHKNSLZJDASGDMG-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenylcyclohex-3-en-1-one?
The IUPAC name of 2,2-dimethyl-3-phenylcyclohex-3-en-1-one (CID 10798099) is 2,2-dimethyl-3-phenylcyclohex-3-en-1-one.
What is the SMILES notation for 2,2-dimethyl-3-phenylcyclohex-3-en-1-one?
The canonical SMILES for 2,2-dimethyl-3-phenylcyclohex-3-en-1-one is CC1(C)C(=O)CCC=C1c1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-phenylcyclohex-3-en-1-one?
The InChIKey is HKNSLZJDASGDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-14(2)12(9-6-10-13(14)15)11-7-4-3-5-8-11/h3-5,7-9H,6,10H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-phenylcyclohex-3-en-1-one?
2,2-dimethyl-3-phenylcyclohex-3-en-1-one has a molecular weight of 200.28 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenylcyclohex-3-en-1-one is sourced from PubChem (CID 10798099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).