1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile

C16H27NO — CID 79137432

IUPAC1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)C2CCCCC2)CC1
InChIInChI=1S/C16H27NO/c1-2-13-8-10-16(12-17,11-9-13)15(18)14-6-4-3-5-7-14/h13-15,18H,2-11H2,1H3
InChIKeyFTGTXHVMYYEKGB-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.04
Rot. Bonds3

About 1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile

1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile (PubChem CID 79137432) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile
PubChem CID79137432
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)C2CCCCC2)CC1
InChIInChI=1S/C16H27NO/c1-2-13-8-10-16(12-17,11-9-13)15(18)14-6-4-3-5-7-14/h13-15,18H,2-11H2,1H3
InChIKeyFTGTXHVMYYEKGB-UHFFFAOYSA-N
XLogP4.04
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79128745
1-[cyclopentyl(hydroxy)methyl]cyclobutane-1-carbonitrile
CID 79132459
4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79137065
1-[cyclopropyl(hydroxy)methyl]-4-(cyclopropylmethylsulfonyl)cyclohexane-1-carbonitrile
CID 68685487
cyclooctyl-(4-ethylcyclohexyl)methanol
CID 80602985
cyclohexyl-(4-ethylcyclohexyl)methanol
CID 64749927
3-ethyl-1-(3-hydroxybutan-2-yl)cyclopentane-1-carbonitrile
CID 130514272
3-ethyl-1-(2-ethyl-1-hydroxybutyl)cyclopentane-1-carbonitrile
CID 79136524
4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 79137420
4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile
CID 79137460
3-ethyl-1-(1-hydroxypentyl)cyclopentane-1-carbonitrile
CID 79131475
4-[cyclopropyl(hydroxy)methyl]oxane-4-carbonitrile
CID 79132653

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile (CID 79137432) is 1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)(C(O)C2CCCCC2)CC1.
What is the InChIKey of 1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is FTGTXHVMYYEKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-13-8-10-16(12-17,11-9-13)15(18)14-6-4-3-5-7-14/h13-15,18H,2-11H2,1H3.
What are the key properties of 1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile?
1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 249.40 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79137432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).