1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile

C16H27NO2 — CID 79132510

IUPAC1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCCC1(C)CC(O)(C2(C#N)CCC(C)CC2)CCO1
InChIInChI=1S/C16H27NO2/c1-4-14(3)11-16(18,9-10-19-14)15(12-17)7-5-13(2)6-8-15/h13,18H,4-11H2,1-3H3
InChIKeyMWQDAIWVFJMESZ-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.42
Rot. Bonds2

About 1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile

1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 79132510) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile
PubChem CID79132510
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCCC1(C)CC(O)(C2(C#N)CCC(C)CC2)CCO1
InChIInChI=1S/C16H27NO2/c1-4-14(3)11-16(18,9-10-19-14)15(12-17)7-5-13(2)6-8-15/h13,18H,4-11H2,1-3H3
InChIKeyMWQDAIWVFJMESZ-UHFFFAOYSA-N
XLogP3.42
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
CID 79131398
1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile
CID 79128740
1-(3-hydroxyoxolan-3-yl)-3-methylcyclopentane-1-carbonitrile
CID 79131268
1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-2,3-dihydroindene-1-carbonitrile
CID 79123347
1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile
CID 79131258
4-[1-(aminomethyl)-3-ethylcyclopentyl]-2-ethyl-2-methyloxan-4-ol
CID 79126212
1-(4-hydroxyoxan-4-yl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79129941
1-(1-hydroxy-3,3-dimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 80699734
1-(1-hydroxy-3-methylcyclobutyl)cyclopropane-1-carbonitrile
CID 130513311
1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile
CID 79128935
1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79131840
1-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)-3-methylcyclopentane-1-carbonitrile
CID 79130506

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile (CID 79132510) is 1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile is CCC1(C)CC(O)(C2(C#N)CCC(C)CC2)CCO1.
What is the InChIKey of 1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is MWQDAIWVFJMESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-14(3)11-16(18,9-10-19-14)15(12-17)7-5-13(2)6-8-15/h13,18H,4-11H2,1-3H3.
What are the key properties of 1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile?
1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 265.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79132510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).