1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile

C16H27NO — CID 80699734

IUPAC1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(C2(O)CCC(C)(C)C2)CC1
InChIInChI=1S/C16H27NO/c1-13(2)5-8-15(12-17,9-6-13)16(18)10-7-14(3,4)11-16/h18H,5-11H2,1-4H3
InChIKeyUHNIMAQVOBYHLU-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.04
Rot. Bonds1

About 1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile

1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 80699734) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID80699734
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(C2(O)CCC(C)(C)C2)CC1
InChIInChI=1S/C16H27NO/c1-13(2)5-8-15(12-17,9-6-13)16(18)10-7-14(3,4)11-16/h18H,5-11H2,1-4H3
InChIKeyUHNIMAQVOBYHLU-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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile (CID 80699734) is 1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile is CC1(C)CCC(C#N)(C2(O)CCC(C)(C)C2)CC1.
What is the InChIKey of 1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is UHNIMAQVOBYHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13(2)5-8-15(12-17,9-6-13)16(18)10-7-14(3,4)11-16/h18H,5-11H2,1-4H3.
What are the key properties of 1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile?
1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-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-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 80699734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).