1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile

C18H31NO — CID 79132964

IUPAC1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C2(O)CCCCC2CC)CC1
InChIInChI=1S/C18H31NO/c1-3-7-15-9-12-17(14-19,13-10-15)18(20)11-6-5-8-16(18)4-2/h15-16,20H,3-13H2,1-2H3
InChIKeyNBHWTXCEAQKSFA-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.82
Rot. Bonds4

About 1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile

1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 79132964) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile
PubChem CID79132964
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C2(O)CCCCC2CC)CC1
InChIInChI=1S/C18H31NO/c1-3-7-15-9-12-17(14-19,13-10-15)18(20)11-6-5-8-16(18)4-2/h15-16,20H,3-13H2,1-2H3
InChIKeyNBHWTXCEAQKSFA-UHFFFAOYSA-N
XLogP4.82
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-2,3-dimethylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 79131967
1-[1-(aminomethyl)-4-propylcyclohexyl]-2-ethylcyclohexan-1-ol
CID 79126224
1-(1-hydroxy-4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 79130574
1-(1-hydroxy-4-propylcyclohexyl)cyclobutane-1-carbonitrile
CID 79130247
3-ethyl-1-(1-hydroxy-4-propylcycloheptyl)cyclopentane-1-carbonitrile
CID 79126672
1-(3-hydroxyazetidin-3-yl)-4-propylcyclohexane-1-carbonitrile
CID 79126868
3-ethyl-1-(1-hydroxy-2-methylcyclohexyl)cyclopentane-1-carbonitrile
CID 79130260
1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile
CID 79128935
4-ethyl-1-(1-hydroxycyclohexyl)cyclohexane-1-carbonitrile
CID 79118407
1-(1-hydroxy-4-propylcycloheptyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79123861
3-ethyl-1-(1-hydroxycyclopentyl)cyclopentane-1-carbonitrile
CID 79129441
1-(dimethylamino)-4-propylcyclohexane-1-carbonitrile
CID 60917267

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile (CID 79132964) is 1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(C2(O)CCCCC2CC)CC1.
What is the InChIKey of 1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is NBHWTXCEAQKSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-3-7-15-9-12-17(14-19,13-10-15)18(20)11-6-5-8-16(18)4-2/h15-16,20H,3-13H2,1-2H3.
What are the key properties of 1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile?
1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 277.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1-hydroxycyclohexyl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79132964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).