2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one

C17H22Cl2O — CID 64764973

IUPAC2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)Cc2ccc(Cl)c(Cl)c2)C(=O)C1
InChIInChI=1S/C17H22Cl2O/c1-11-4-6-13(16(20)8-11)17(2,3)10-12-5-7-14(18)15(19)9-12/h5,7,9,11,13H,4,6,8,10H2,1-3H3
InChIKeyGIAQTBMHBBWONY-UHFFFAOYSA-N
MW313.27 g/mol
LogP5.57
Rot. Bonds3

About 2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one

2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one (PubChem CID 64764973) has the molecular formula C17H22Cl2O and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
PubChem CID64764973
Molecular FormulaC17H22Cl2O
Molecular Weight313.27 g/mol
Exact Mass312.10
IUPAC Name2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)Cc2ccc(Cl)c(Cl)c2)C(=O)C1
InChIInChI=1S/C17H22Cl2O/c1-11-4-6-13(16(20)8-11)17(2,3)10-12-5-7-14(18)15(19)9-12/h5,7,9,11,13H,4,6,8,10H2,1-3H3
InChIKeyGIAQTBMHBBWONY-UHFFFAOYSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.27
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-N,5-dimethylcyclohexan-1-amine
CID 64765920
3-(3,4-dichlorophenyl)-2,2-dimethylpropanal
CID 14181025
3-(3,4-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 62739590
trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one
CID 11694263
3-(3,4-dichlorophenyl)-2-hydroxy-2-methylpropanal
CID 66039817
2-[(3,4-dichlorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149411
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
2-(2-chlorophenyl)-1-(3,4-dichlorophenyl)propan-2-ol
CID 65145288
3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile
CID 84751936
2-(3,4-dichlorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450708
N-[4-(3,4-dichlorophenyl)-3,3-dimethylbutylidene]hydroxylamine
CID 173396921
3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanoic acid
CID 11822623

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one (CID 64764973) is 2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one is CC1CCC(C(C)(C)Cc2ccc(Cl)c(Cl)c2)C(=O)C1.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
The InChIKey is GIAQTBMHBBWONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O/c1-11-4-6-13(16(20)8-11)17(2,3)10-12-5-7-14(18)15(19)9-12/h5,7,9,11,13H,4,6,8,10H2,1-3H3.
What are the key properties of 2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one has a molecular weight of 313.27 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one is sourced from PubChem (CID 64764973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).