1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile

C14H25NO — CID 79132948

IUPAC1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile
SMILESCC(C)(C)CC(O)C1(C#N)CCCCCC1
InChIInChI=1S/C14H25NO/c1-13(2,3)10-12(16)14(11-15)8-6-4-5-7-9-14/h12,16H,4-10H2,1-3H3
InChIKeyROSAJMIAOXHWIB-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.65
Rot. Bonds2

About 1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile

1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile (PubChem CID 79132948) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile
PubChem CID79132948
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile
SMILESCC(C)(C)CC(O)C1(C#N)CCCCCC1
InChIInChI=1S/C14H25NO/c1-13(2,3)10-12(16)14(11-15)8-6-4-5-7-9-14/h12,16H,4-10H2,1-3H3
InChIKeyROSAJMIAOXHWIB-UHFFFAOYSA-N
XLogP3.65
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile
CID 79132500
1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile
CID 79136082
1-(1-hydroxy-2-methoxy-2-methylpropyl)cyclobutane-1-carbonitrile
CID 126999932
1-(1-hydroxy-2-methylbutyl)cyclohexane-1-carbonitrile
CID 79131643
1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile
CID 79131876
1-(1-hydroxy-2-methylbutyl)cyclopentane-1-carbonitrile
CID 79137087
1-propan-2-ylcyclopentane-1-carbonitrile
CID 58070341
1-[(1R)-1-aminoethyl]cyclohexane-1-carbonitrile
CID 90188552
methyl 2-(1-cyanocycloheptyl)-2-hydroxyacetate
CID 79127181
1-(1-nitroethyl)cyclohexane-1-carbonitrile
CID 13199175
1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile
CID 126977196
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile (CID 79132948) is 1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile is CC(C)(C)CC(O)C1(C#N)CCCCCC1.
What is the InChIKey of 1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile?
The InChIKey is ROSAJMIAOXHWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-13(2,3)10-12(16)14(11-15)8-6-4-5-7-9-14/h12,16H,4-10H2,1-3H3.
What are the key properties of 1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile?
1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile has a molecular weight of 223.36 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 79132948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).