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

C16H27NO — CID 79852706

IUPAC1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile
SMILESCC1(C)CCCCC1(O)C1(C#N)CCCCCC1
InChIInChI=1S/C16H27NO/c1-14(2)9-7-8-12-16(14,18)15(13-17)10-5-3-4-6-11-15/h18H,3-12H2,1-2H3
InChIKeyGASXDCCBPNGAIY-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.18
Rot. Bonds1

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

1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile (PubChem CID 79852706) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile
PubChem CID79852706
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile
SMILESCC1(C)CCCCC1(O)C1(C#N)CCCCCC1
InChIInChI=1S/C16H27NO/c1-14(2)9-7-8-12-16(14,18)15(13-17)10-5-3-4-6-11-15/h18H,3-12H2,1-2H3
InChIKeyGASXDCCBPNGAIY-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile (CID 79852706) is 1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile is CC1(C)CCCCC1(O)C1(C#N)CCCCCC1.
What is the InChIKey of 1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile?
The InChIKey is GASXDCCBPNGAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-14(2)9-7-8-12-16(14,18)15(13-17)10-5-3-4-6-11-15/h18H,3-12H2,1-2H3.
What are the key properties of 1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile?
1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile has a molecular weight of 249.40 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 79852706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).