4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile

C14H23NO2 — CID 79132518

IUPAC4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile
SMILESCC1(C)CCC(O)(C2(C#N)CCOCC2)CC1
InChIInChI=1S/C14H23NO2/c1-12(2)3-5-14(16,6-4-12)13(11-15)7-9-17-10-8-13/h16H,3-10H2,1-2H3
InChIKeyLCMNSKLGRHPCLQ-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.64
Rot. Bonds1

About 4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile

4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile (PubChem CID 79132518) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile
PubChem CID79132518
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile
SMILESCC1(C)CCC(O)(C2(C#N)CCOCC2)CC1
InChIInChI=1S/C14H23NO2/c1-12(2)3-5-14(16,6-4-12)13(11-15)7-9-17-10-8-13/h16H,3-10H2,1-2H3
InChIKeyLCMNSKLGRHPCLQ-UHFFFAOYSA-N
XLogP2.64
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile?
The IUPAC name of 4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile (CID 79132518) is 4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile is CC1(C)CCC(O)(C2(C#N)CCOCC2)CC1.
What is the InChIKey of 4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile?
The InChIKey is LCMNSKLGRHPCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-12(2)3-5-14(16,6-4-12)13(11-15)7-9-17-10-8-13/h16H,3-10H2,1-2H3.
What are the key properties of 4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile?
4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile has a molecular weight of 237.34 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-4,4-dimethylcyclohexyl)oxane-4-carbonitrile is sourced from PubChem (CID 79132518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).