1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

C17H23NO — CID 79136881

IUPAC1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCc1ccccc1C(O)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C17H23NO/c1-13-6-4-5-7-14(13)15(19)17(12-18)10-8-16(2,3)9-11-17/h4-7,15,19H,8-11H2,1-3H3
InChIKeyHBRXHJOYRNHYLI-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.14
Rot. Bonds2

About 1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 79136881) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID79136881
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCc1ccccc1C(O)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C17H23NO/c1-13-6-4-5-7-14(13)15(19)17(12-18)10-8-16(2,3)9-11-17/h4-7,15,19H,8-11H2,1-3H3
InChIKeyHBRXHJOYRNHYLI-UHFFFAOYSA-N
XLogP4.14
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 79136881) is 1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is Cc1ccccc1C(O)C1(C#N)CCC(C)(C)CC1.
What is the InChIKey of 1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is HBRXHJOYRNHYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-13-6-4-5-7-14(13)15(19)17(12-18)10-8-16(2,3)9-11-17/h4-7,15,19H,8-11H2,1-3H3.
What are the key properties of 1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79136881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).