1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile

C14H25NO2 — CID 116503423

IUPAC1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOCC(C)C(O)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C14H25NO2/c1-11(9-17-4)12(16)14(10-15)7-5-13(2,3)6-8-14/h11-12,16H,5-9H2,1-4H3
InChIKeyAPOLYNYYECBHOG-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.74
Rot. Bonds4

About 1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile

1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 116503423) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID116503423
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOCC(C)C(O)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C14H25NO2/c1-11(9-17-4)12(16)14(10-15)7-5-13(2,3)6-8-14/h11-12,16H,5-9H2,1-4H3
InChIKeyAPOLYNYYECBHOG-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile
CID 116503435
1-(1-hydroxy-2-methylbutyl)cyclopentane-1-carbonitrile
CID 79137087
1-(1-hydroxy-2-methylbutyl)cyclohexane-1-carbonitrile
CID 79131643
1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile
CID 79131876
1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile
CID 79128068
1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79132594
1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile
CID 126977196
2-hydroxy-4-methoxy-3-methylbutanenitrile
CID 116502277
1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-methoxy-2-methylbutan-1-ol
CID 116755485
1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65390369
1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79131144
1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
CID 79136737

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile (CID 116503423) is 1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile is COCC(C)C(O)C1(C#N)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is APOLYNYYECBHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11(9-17-4)12(16)14(10-15)7-5-13(2,3)6-8-14/h11-12,16H,5-9H2,1-4H3.
What are the key properties of 1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile?
1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 239.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 116503423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).