1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile

C14H25NO — CID 79136082

IUPAC1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile
SMILESCCC(CC)C(O)C1(C#N)CCCCCC1
InChIInChI=1S/C14H25NO/c1-3-12(4-2)13(16)14(11-15)9-7-5-6-8-10-14/h12-13,16H,3-10H2,1-2H3
InChIKeyADJJOSWGJVLHAX-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.65
Rot. Bonds4

About 1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile

1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile (PubChem CID 79136082) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile
PubChem CID79136082
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile
SMILESCCC(CC)C(O)C1(C#N)CCCCCC1
InChIInChI=1S/C14H25NO/c1-3-12(4-2)13(16)14(11-15)9-7-5-6-8-10-14/h12-13,16H,3-10H2,1-2H3
InChIKeyADJJOSWGJVLHAX-UHFFFAOYSA-N
XLogP3.65
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-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
3-(2-ethyl-1-hydroxybutyl)oxolane-3-carbonitrile
CID 79137340
3-ethyl-1-(2-ethyl-1-hydroxybutyl)cyclopentane-1-carbonitrile
CID 79136524
1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile
CID 79132948
1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile
CID 79128068
1-propan-2-ylcyclopentane-1-carbonitrile
CID 58070341
1-[(1R)-1-aminoethyl]cyclohexane-1-carbonitrile
CID 90188552
2-(1-hydroxycycloheptyl)butanenitrile
CID 79129702
1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
CID 79136737
methyl 2-(1-cyanocycloheptyl)-2-hydroxyacetate
CID 79127181

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile (CID 79136082) is 1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile is CCC(CC)C(O)C1(C#N)CCCCCC1.
What is the InChIKey of 1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile?
The InChIKey is ADJJOSWGJVLHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-3-12(4-2)13(16)14(11-15)9-7-5-6-8-10-14/h12-13,16H,3-10H2,1-2H3.
What are the key properties of 1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile?
1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile has a molecular weight of 223.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 79136082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).