1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile

C14H25NO2 — CID 79132622

IUPAC1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCCC(O)(COC)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C14H25NO2/c1-5-14(16,11-17-4)13(10-15)8-6-12(2,3)7-9-13/h16H,5-9,11H2,1-4H3
InChIKeyYPFJXIRYROIGCA-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.88
Rot. Bonds4

About 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile

1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 79132622) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID79132622
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCCC(O)(COC)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C14H25NO2/c1-5-14(16,11-17-4)13(10-15)8-6-12(2,3)7-9-13/h16H,5-9,11H2,1-4H3
InChIKeyYPFJXIRYROIGCA-UHFFFAOYSA-N
XLogP2.88
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile
CID 79131621
4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile
CID 79132519
3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile
CID 79132170
3-(3-hydroxypentan-3-yl)oxolane-3-carbonitrile
CID 79129601
3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338391
3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338161
4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile
CID 103466436
2-[1-(aminomethyl)cyclopentyl]-1-methoxybutan-2-ol
CID 79124394
1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65390369
1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 79127168
1-(2-hydroxybutan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 79129884
1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile
CID 146442162

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile (CID 79132622) is 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile is CCC(O)(COC)C1(C#N)CCC(C)(C)CC1.
What is the InChIKey of 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is YPFJXIRYROIGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-14(16,11-17-4)13(10-15)8-6-12(2,3)7-9-13/h16H,5-9,11H2,1-4H3.
What are the key properties of 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile?
1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 239.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79132622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).