1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile

C16H27NO — CID 79132636

IUPAC1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile
SMILESCC1CCC(O)(C2(C#N)CCCCCC2)C(C)C1
InChIInChI=1S/C16H27NO/c1-13-7-10-16(18,14(2)11-13)15(12-17)8-5-3-4-6-9-15/h13-14,18H,3-11H2,1-2H3
InChIKeyWGFMKNUHXUYMBY-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.04
Rot. Bonds1

About 1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile

1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile (PubChem CID 79132636) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile
PubChem CID79132636
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile
SMILESCC1CCC(O)(C2(C#N)CCCCCC2)C(C)C1
InChIInChI=1S/C16H27NO/c1-13-7-10-16(18,14(2)11-13)15(12-17)8-5-3-4-6-9-15/h13-14,18H,3-11H2,1-2H3
InChIKeyWGFMKNUHXUYMBY-UHFFFAOYSA-N
XLogP4.04
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile
CID 79131972
1-(4-hydroxy-3-methyloxan-4-yl)cyclobutane-1-carbonitrile
CID 130491628
2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile
CID 79118602
1-(1-hydroxycycloheptyl)cyclopentane-1-carbonitrile
CID 79129448
1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile
CID 106664439
1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile
CID 79124063
1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile
CID 79852706
1-cycloheptyl-2,4-dimethylcyclohexan-1-ol
CID 82929322
3-ethyl-1-(1-hydroxy-2-methylcyclohexyl)cyclopentane-1-carbonitrile
CID 79130260
1-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)cycloheptane-1-carbonitrile
CID 105366259
1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 106664431
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
CID 79131398

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile (CID 79132636) is 1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile is CC1CCC(O)(C2(C#N)CCCCCC2)C(C)C1.
What is the InChIKey of 1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile?
The InChIKey is WGFMKNUHXUYMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-7-10-16(18,14(2)11-13)15(12-17)8-5-3-4-6-9-15/h13-14,18H,3-11H2,1-2H3.
What are the key properties of 1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile?
1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile has a molecular weight of 249.40 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 79132636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).