3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile

C14H23NO2 — CID 79129513

IUPAC3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile
SMILESCC(C)C1CCC(O)(C2(C#N)CCOC2)CC1
InChIInChI=1S/C14H23NO2/c1-11(2)12-3-5-14(16,6-4-12)13(9-15)7-8-17-10-13/h11-12,16H,3-8,10H2,1-2H3
InChIKeyISULURROCVVGDW-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.49
Rot. Bonds2

About 3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile

3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile (PubChem CID 79129513) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile
PubChem CID79129513
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile
SMILESCC(C)C1CCC(O)(C2(C#N)CCOC2)CC1
InChIInChI=1S/C14H23NO2/c1-11(2)12-3-5-14(16,6-4-12)13(9-15)7-8-17-10-13/h11-12,16H,3-8,10H2,1-2H3
InChIKeyISULURROCVVGDW-UHFFFAOYSA-N
XLogP2.49
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-hydroxycyclohexyl)oxolane-3-carbonitrile
CID 79118405
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
CID 79129220
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
3-(3-hydroxyoxan-3-yl)oxolane-3-carbonitrile
CID 79131505
3-(4-hydroxyoxepan-4-yl)oxane-3-carbonitrile
CID 103715856
4-(3-hydroxyoxolan-3-yl)oxane-4-carbonitrile
CID 79130852
3-(4-hydroxy-1-propylpiperidin-4-yl)oxolane-3-carbonitrile
CID 79131371
4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile
CID 79132518
1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79128577
1-(4-hydroxyoxan-4-yl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79129941
3-(3-hydroxyoxan-3-yl)oxane-3-carbonitrile
CID 103715835
4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile
CID 79123865

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile?
The IUPAC name of 3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile (CID 79129513) is 3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile is CC(C)C1CCC(O)(C2(C#N)CCOC2)CC1.
What is the InChIKey of 3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile?
The InChIKey is ISULURROCVVGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-11(2)12-3-5-14(16,6-4-12)13(9-15)7-8-17-10-13/h11-12,16H,3-8,10H2,1-2H3.
What are the key properties of 3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile?
3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile has a molecular weight of 237.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile is sourced from PubChem (CID 79129513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).