3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile

C17H29NO2 — CID 79132162

IUPAC3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C2(O)CCOC(C(C)C)C2)C1
InChIInChI=1S/C17H29NO2/c1-4-14-6-5-7-16(10-14,12-18)17(19)8-9-20-15(11-17)13(2)3/h13-15,19H,4-11H2,1-3H3
InChIKeyRXHSVDSFPIPDDN-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.66
Rot. Bonds3

About 3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile

3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile (PubChem CID 79132162) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile
PubChem CID79132162
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C2(O)CCOC(C(C)C)C2)C1
InChIInChI=1S/C17H29NO2/c1-4-14-6-5-7-16(10-14,12-18)17(19)8-9-20-15(11-17)13(2)3/h13-15,19H,4-11H2,1-3H3
InChIKeyRXHSVDSFPIPDDN-UHFFFAOYSA-N
XLogP3.66
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(aminomethyl)-3-ethylcyclohexyl]-2-propan-2-yloxan-4-ol
CID 79125368
1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79131840
3-ethyl-1-(1-hydroxycyclopentyl)cyclopentane-1-carbonitrile
CID 79129441
4-[1-(aminomethyl)-4-ethylcyclohexyl]-2-propan-2-yloxan-4-ol
CID 79125187
3-ethyl-1-(1-hydroxy-4-propylcycloheptyl)cyclopentane-1-carbonitrile
CID 79126672
1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile
CID 79132506
1-(4-ethyl-1-hydroxycycloheptyl)cyclobutane-1-carbonitrile
CID 79128942
4-(cyclopentylmethyl)-2-propan-2-yloxan-4-ol
CID 65148777
4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile
CID 79123865
4-[1-(aminomethyl)cyclobutyl]-2-propan-2-yloxan-4-ol
CID 79124984
1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile
CID 107450654
4-butan-2-yl-2-propan-2-yloxan-4-ol
CID 79445575

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile (CID 79132162) is 3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile is CCC1CCCC(C#N)(C2(O)CCOC(C(C)C)C2)C1.
What is the InChIKey of 3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile?
The InChIKey is RXHSVDSFPIPDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-14-6-5-7-16(10-14,12-18)17(19)8-9-20-15(11-17)13(2)3/h13-15,19H,4-11H2,1-3H3.
What are the key properties of 3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile?
3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile has a molecular weight of 279.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79132162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).