3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

C15H16Cl2O — CID 65177126

IUPAC3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H16Cl2O/c1-15(2)8-11(6-12(18)9-15)5-10-3-4-13(16)14(17)7-10/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyRJNSDMZOBILWNJ-UHFFFAOYSA-N
MW283.20 g/mol
LogP4.85
Rot. Bonds2

About 3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 65177126) has the molecular formula C15H16Cl2O and a molecular weight of 283.20 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID65177126
Molecular FormulaC15H16Cl2O
Molecular Weight283.20 g/mol
Exact Mass282.06
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H16Cl2O/c1-15(2)8-11(6-12(18)9-15)5-10-3-4-13(16)14(17)7-10/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyRJNSDMZOBILWNJ-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 65177126) is 3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is RJNSDMZOBILWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2O/c1-15(2)8-11(6-12(18)9-15)5-10-3-4-13(16)14(17)7-10/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 283.20 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 65177126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).