1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile

C16H27NO — CID 79131398

IUPAC1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C2(O)CCC(C)(C)CC2)CC1
InChIInChI=1S/C16H27NO/c1-13-4-6-15(12-17,7-5-13)16(18)10-8-14(2,3)9-11-16/h13,18H,4-11H2,1-3H3
InChIKeyAMMDVOVRPVGKNJ-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.04
Rot. Bonds1

About 1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile

1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 79131398) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
PubChem CID79131398
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C2(O)CCC(C)(C)CC2)CC1
InChIInChI=1S/C16H27NO/c1-13-4-6-15(12-17,7-5-13)16(18)10-8-14(2,3)9-11-16/h13,18H,4-11H2,1-3H3
InChIKeyAMMDVOVRPVGKNJ-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

Analyze 1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile
CID 79128740
4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile
CID 79132518
1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 80699734
1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile
CID 79131258
1-(4-hydroxyoxan-4-yl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79129941
1-(3-hydroxyoxolan-3-yl)-3-methylcyclopentane-1-carbonitrile
CID 79131268
1-(1-hydroxy-3-methylcyclobutyl)cyclopropane-1-carbonitrile
CID 130513311
1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile
CID 79132510
1-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)-3-methylcyclopentane-1-carbonitrile
CID 79130506
1-(1-hydroxy-4-propylcycloheptyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79123861
1-(1-hydroxy-3,3-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79132970

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile (CID 79131398) is 1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(C2(O)CCC(C)(C)CC2)CC1.
What is the InChIKey of 1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is AMMDVOVRPVGKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-4-6-15(12-17,7-5-13)16(18)10-8-14(2,3)9-11-16/h13,18H,4-11H2,1-3H3.
What are the key properties of 1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile?
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-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-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79131398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).