3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile

C13H21NO2 — CID 103738416

IUPAC3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile
SMILESCC1(C)CCCC1(O)C1(C#N)CCCOC1
InChIInChI=1S/C13H21NO2/c1-11(2)5-3-7-13(11,15)12(9-14)6-4-8-16-10-12/h15H,3-8,10H2,1-2H3
InChIKeyKBUVGWKHOZRKGX-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.25
Rot. Bonds1

About 3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile

3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile (PubChem CID 103738416) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile
PubChem CID103738416
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile
SMILESCC1(C)CCCC1(O)C1(C#N)CCCOC1
InChIInChI=1S/C13H21NO2/c1-11(2)5-3-7-13(11,15)12(9-14)6-4-8-16-10-12/h15H,3-8,10H2,1-2H3
InChIKeyKBUVGWKHOZRKGX-UHFFFAOYSA-N
XLogP2.25
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile
CID 79852266
1-(3-hydroxyoxan-3-yl)cyclobutane-1-carbonitrile
CID 79133076
3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile
CID 103715856
3-(3-hydroxyoxan-3-yl)oxane-3-carbonitrile
CID 103715835
1-(1-hydroxy-2,2-dimethylcyclohexyl)cycloheptane-1-carbonitrile
CID 79852706
1-(3-hydroxyoxan-3-yl)cyclooctane-1-carbonitrile
CID 80603437
3-(3-hydroxyoxan-3-yl)oxolane-3-carbonitrile
CID 79131505
3-(4-hydroxy-1-propylazepan-4-yl)oxane-3-carbonitrile
CID 103715854
3-(1-ethyl-4-hydroxyazepan-4-yl)oxane-3-carbonitrile
CID 103715853
3-(1-hydroxycyclohexyl)oxolane-3-carbonitrile
CID 79118405
1-[3-(aminomethyl)oxan-3-yl]-2,2-dimethylcyclopentan-1-ol
CID 103738417
3-(4-hydroxy-1-propylpiperidin-4-yl)oxolane-3-carbonitrile
CID 79131371

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile?
The IUPAC name of 3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile (CID 103738416) is 3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile is CC1(C)CCCC1(O)C1(C#N)CCCOC1.
What is the InChIKey of 3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile?
The InChIKey is KBUVGWKHOZRKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-11(2)5-3-7-13(11,15)12(9-14)6-4-8-16-10-12/h15H,3-8,10H2,1-2H3.
What are the key properties of 3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile?
3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2,2-dimethylcyclopentyl)oxane-3-carbonitrile is sourced from PubChem (CID 103738416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).