1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile

C18H31NO — CID 79131967

IUPAC1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C2(O)CCCC(C)C2C)CC1
InChIInChI=1S/C18H31NO/c1-4-6-16-8-11-17(13-19,12-9-16)18(20)10-5-7-14(2)15(18)3/h14-16,20H,4-12H2,1-3H3
InChIKeyPKBSTGCISQMGHE-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.67
Rot. Bonds3

About 1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile

1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 79131967) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
PubChem CID79131967
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C2(O)CCCC(C)C2C)CC1
InChIInChI=1S/C18H31NO/c1-4-6-16-8-11-17(13-19,12-9-16)18(20)10-5-7-14(2)15(18)3/h14-16,20H,4-12H2,1-3H3
InChIKeyPKBSTGCISQMGHE-UHFFFAOYSA-N
XLogP4.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 79132964
1-(1-hydroxy-4-propylcyclohexyl)cyclobutane-1-carbonitrile
CID 79130247
1-(1-hydroxy-4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 79130574
3-ethyl-1-(1-hydroxy-4-propylcycloheptyl)cyclopentane-1-carbonitrile
CID 79126672
1-(3-hydroxyazetidin-3-yl)-4-propylcyclohexane-1-carbonitrile
CID 79126868
1-(1-hydroxy-4-propylcycloheptyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79123861
1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile
CID 79128935
2-(1-hydroxy-2,3-dimethylcyclohexyl)-1,3-dihydroindene-2-carbonitrile
CID 79132874
3-ethyl-1-(1-hydroxy-2-methylcyclohexyl)cyclopentane-1-carbonitrile
CID 79130260
1-(1-hydroxy-4-propylcyclohexyl)-4-propylcyclohexan-1-ol
CID 70888853
1-ethyl-4-propylcyclohexane-1-carbonitrile
CID 65425800
2-(1-hydroxy-4-propylcyclohexyl)-1,3-dihydroindene-2-carbonitrile
CID 79115116

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile (CID 79131967) is 1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(C2(O)CCCC(C)C2C)CC1.
What is the InChIKey of 1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is PKBSTGCISQMGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-4-6-16-8-11-17(13-19,12-9-16)18(20)10-5-7-14(2)15(18)3/h14-16,20H,4-12H2,1-3H3.
What are the key properties of 1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile?
1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 277.45 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79131967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).