4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol

C18H26Cl2O — CID 65151667

IUPAC4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H26Cl2O/c1-17(2,3)13-6-5-10-18(21,11-9-13)12-14-15(19)7-4-8-16(14)20/h4,7-8,13,21H,5-6,9-12H2,1-3H3
InChIKeyHLXNZZUOUQCELG-UHFFFAOYSA-N
MW329.31 g/mol
LogP5.89
Rot. Bonds2

About 4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol

4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol (PubChem CID 65151667) has the molecular formula C18H26Cl2O and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol
PubChem CID65151667
Molecular FormulaC18H26Cl2O
Molecular Weight329.31 g/mol
Exact Mass328.14
IUPAC Name4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H26Cl2O/c1-17(2,3)13-6-5-10-18(21,11-9-13)12-14-15(19)7-4-8-16(14)20/h4,7-8,13,21H,5-6,9-12H2,1-3H3
InChIKeyHLXNZZUOUQCELG-UHFFFAOYSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.31
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 114852298
1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol
CID 65094519
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 63406990
1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcycloheptan-1-ol
CID 65090912
4-tert-butyl-1-[(2,5-dichlorophenyl)methyl]cyclohexan-1-ol
CID 65316707
1-[(2,6-dichlorophenyl)methyl]-2-methylsulfonylcyclopentan-1-ol
CID 65153658
4-tert-butyl-1-(3-phenylpropyl)cycloheptan-1-ol
CID 65151218
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol
CID 65151469
4-tert-butyl-1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883412
1-[(2,6-dichlorophenyl)methyl]-2,3-dimethylcyclohexan-1-ol
CID 65153745
4-tert-butyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]cycloheptan-1-ol
CID 65094517
4-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-ol
CID 65147785

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol?
The IUPAC name of 4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol (CID 65151667) is 4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol.
What is the SMILES notation for 4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol?
The canonical SMILES for 4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol is CC(C)(C)C1CCCC(O)(Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol?
The InChIKey is HLXNZZUOUQCELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2O/c1-17(2,3)13-6-5-10-18(21,11-9-13)12-14-15(19)7-4-8-16(14)20/h4,7-8,13,21H,5-6,9-12H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol?
4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol has a molecular weight of 329.31 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol is sourced from PubChem (CID 65151667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).