1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol

C15H20Cl2O — CID 65085693

IUPAC1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H20Cl2O/c1-14(2)6-3-7-15(18,9-8-14)11-4-5-12(16)13(17)10-11/h4-5,10,18H,3,6-9H2,1-2H3
InChIKeyXAMASQBPERJEHQ-UHFFFAOYSA-N
MW287.23 g/mol
LogP5.17
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol

1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol (PubChem CID 65085693) has the molecular formula C15H20Cl2O and a molecular weight of 287.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol
PubChem CID65085693
Molecular FormulaC15H20Cl2O
Molecular Weight287.23 g/mol
Exact Mass286.09
IUPAC Name1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H20Cl2O/c1-14(2)6-3-7-15(18,9-8-14)11-4-5-12(16)13(17)10-11/h4-5,10,18H,3,6-9H2,1-2H3
InChIKeyXAMASQBPERJEHQ-UHFFFAOYSA-N
XLogP5.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.23
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol (CID 65085693) is 1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol is CC1(C)CCCC(O)(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol?
The InChIKey is XAMASQBPERJEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2O/c1-14(2)6-3-7-15(18,9-8-14)11-4-5-12(16)13(17)10-11/h4-5,10,18H,3,6-9H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol?
1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol has a molecular weight of 287.23 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 65085693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).