1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile

C17H29NO — CID 106664431

IUPAC1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1CC(C)(C)CC1(O)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C17H29NO/c1-13-10-15(4,5)11-17(13,19)16(12-18)8-6-14(2,3)7-9-16/h13,19H,6-11H2,1-5H3
InChIKeyRYGXFJIBQUAVLV-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.28
Rot. Bonds1

About 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile

1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 106664431) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID106664431
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1CC(C)(C)CC1(O)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C17H29NO/c1-13-10-15(4,5)11-17(13,19)16(12-18)8-6-14(2,3)7-9-16/h13,19H,6-11H2,1-5H3
InChIKeyRYGXFJIBQUAVLV-UHFFFAOYSA-N
XLogP4.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile
CID 106664439
1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 80699734
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
CID 79131398
1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile
CID 79131972
1-(1-hydroxy-3-methylcyclobutyl)cyclopropane-1-carbonitrile
CID 130513311
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,4,4-trimethylcyclopentan-1-ol
CID 106664470
1-(4-hydroxyoxan-4-yl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79129941
1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile
CID 79132636
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
2,4,4-trimethyl-1-(prop-2-enylamino)cyclopentane-1-carbonitrile
CID 106661469
4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile
CID 79132518
1-(4-hydroxy-3-methyloxan-4-yl)cyclobutane-1-carbonitrile
CID 130491628

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile (CID 106664431) is 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile is CC1CC(C)(C)CC1(O)C1(C#N)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is RYGXFJIBQUAVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-13-10-15(4,5)11-17(13,19)16(12-18)8-6-14(2,3)7-9-16/h13,19H,6-11H2,1-5H3.
What are the key properties of 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile?
1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 263.42 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 106664431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).