1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile

C16H27NO — CID 107450654

IUPAC1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCC(C)C1CCCC(O)(C2(C#N)CCCCC2)C1
InChIInChI=1S/C16H27NO/c1-13(2)14-7-6-10-16(18,11-14)15(12-17)8-4-3-5-9-15/h13-14,18H,3-11H2,1-2H3
InChIKeyZMULMZNLVIMAHO-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.04
Rot. Bonds2

About 1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile

1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 107450654) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID107450654
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCC(C)C1CCCC(O)(C2(C#N)CCCCC2)C1
InChIInChI=1S/C16H27NO/c1-13(2)14-7-6-10-16(18,11-14)15(12-17)8-4-3-5-9-15/h13-14,18H,3-11H2,1-2H3
InChIKeyZMULMZNLVIMAHO-UHFFFAOYSA-N
XLogP4.04
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

1-(1-hydroxy-3-propan-2-ylcyclobutyl)cyclobutane-1-carbonitrile
CID 103565491
1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79123575
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
CID 79129220
1-(1-hydroxycycloheptyl)cyclopentane-1-carbonitrile
CID 79129448
1-[1-(aminomethyl)cycloheptyl]-3-propan-2-ylcyclohexan-1-ol
CID 107450682
4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile
CID 79123865
1-(4-tert-butyl-1-hydroxycycloheptyl)cycloheptane-1-carbonitrile
CID 79124063
1-(1-hydroxy-3,3-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79132970
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
4-ethyl-1-(1-hydroxycyclohexyl)cyclohexane-1-carbonitrile
CID 79118407
3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile
CID 103565488
1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 81468362

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile (CID 107450654) is 1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile is CC(C)C1CCCC(O)(C2(C#N)CCCCC2)C1.
What is the InChIKey of 1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is ZMULMZNLVIMAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13(2)14-7-6-10-16(18,11-14)15(12-17)8-4-3-5-9-15/h13-14,18H,3-11H2,1-2H3.
What are the key properties of 1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile?
1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 249.40 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 107450654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).