4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile

C19H33NO — CID 79123865

IUPAC4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C2(O)CCCC(C(C)C)CC2)CC1
InChIInChI=1S/C19H33NO/c1-4-16-7-11-18(14-20,12-8-16)19(21)10-5-6-17(9-13-19)15(2)3/h15-17,21H,4-13H2,1-3H3
InChIKeyJXXCSLYHJDWPAY-UHFFFAOYSA-N
MW291.48 g/mol
LogP5.06
Rot. Bonds3

About 4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile

4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile (PubChem CID 79123865) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile
PubChem CID79123865
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C2(O)CCCC(C(C)C)CC2)CC1
InChIInChI=1S/C19H33NO/c1-4-16-7-11-18(14-20,12-8-16)19(21)10-5-6-17(9-13-19)15(2)3/h15-17,21H,4-13H2,1-3H3
InChIKeyJXXCSLYHJDWPAY-UHFFFAOYSA-N
XLogP5.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethyl-1-hydroxycycloheptyl)cyclobutane-1-carbonitrile
CID 79128942
4-ethyl-1-(1-hydroxycyclohexyl)cyclohexane-1-carbonitrile
CID 79118407
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
CID 79129220
3-ethyl-1-(1-hydroxycyclopentyl)cyclopentane-1-carbonitrile
CID 79129441
4-ethyl-1-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)cyclohexane-1-carbonitrile
CID 79130957
3-ethyl-1-(1-hydroxy-4-propylcycloheptyl)cyclopentane-1-carbonitrile
CID 79126672
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79123575
4-ethyl-1-(4-hydroxy-1-propylazepan-4-yl)cyclohexane-1-carbonitrile
CID 79123843
1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile
CID 107450654
1-(1-hydroxy-3,3-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79132970
1-(1-hydroxy-4-propylcycloheptyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79123861

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile (CID 79123865) is 4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile is CCC1CCC(C#N)(C2(O)CCCC(C(C)C)CC2)CC1.
What is the InChIKey of 4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile?
The InChIKey is JXXCSLYHJDWPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-4-16-7-11-18(14-20,12-8-16)19(21)10-5-6-17(9-13-19)15(2)3/h15-17,21H,4-13H2,1-3H3.
What are the key properties of 4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile?
4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile has a molecular weight of 291.48 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79123865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).