1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile

C16H27NO — CID 106664439

IUPAC1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C2(O)CC(C)(C)CC2C)C1
InChIInChI=1S/C16H27NO/c1-12-6-5-7-15(8-12,11-17)16(18)10-14(3,4)9-13(16)2/h12-13,18H,5-10H2,1-4H3
InChIKeyFGMWLPDHTFUOTR-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.89
Rot. Bonds1

About 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile

1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 106664439) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile
PubChem CID106664439
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C2(O)CC(C)(C)CC2C)C1
InChIInChI=1S/C16H27NO/c1-12-6-5-7-15(8-12,11-17)16(18)10-14(3,4)9-13(16)2/h12-13,18H,5-10H2,1-4H3
InChIKeyFGMWLPDHTFUOTR-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 106664431
1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile
CID 79934600
1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile
CID 79131972
1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile
CID 79131642
1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile
CID 79132506
tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate
CID 79124102
1-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)-3-methylcyclopentane-1-carbonitrile
CID 82855550
1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile
CID 79132636
1-(3-hydroxyoxolan-3-yl)-3-methylcyclopentane-1-carbonitrile
CID 79131268
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
CID 79131398
trans-(1R,3S)-1-amino-3-methylcyclohexane-1-carbonitrile
CID 30072442
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile (CID 106664439) is 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(C2(O)CC(C)(C)CC2C)C1.
What is the InChIKey of 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is FGMWLPDHTFUOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-12-6-5-7-15(8-12,11-17)16(18)10-14(3,4)9-13(16)2/h12-13,18H,5-10H2,1-4H3.
What are the key properties of 1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile?
1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 249.40 g/mol, XLogP of 3.89, 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)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 106664439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).