4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile

C18H31NO — CID 79137065

IUPAC4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(C(O)C2CCCCC2)CC1
InChIInChI=1S/C18H31NO/c1-17(2,3)15-9-11-18(13-19,12-10-15)16(20)14-7-5-4-6-8-14/h14-16,20H,4-12H2,1-3H3
InChIKeyZJZPQHGCSVNRRS-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.67
Rot. Bonds2

About 4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile

4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile (PubChem CID 79137065) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile
PubChem CID79137065
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(C(O)C2CCCCC2)CC1
InChIInChI=1S/C18H31NO/c1-17(2,3)15-9-11-18(13-19,12-10-15)16(20)14-7-5-4-6-8-14/h14-16,20H,4-12H2,1-3H3
InChIKeyZJZPQHGCSVNRRS-UHFFFAOYSA-N
XLogP4.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.67
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
1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 79137432
2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid
CID 79128430
4-[cyclopropyl(hydroxy)methyl]oxane-4-carbonitrile
CID 79132653
4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile
CID 116503435
2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile
CID 104575709
1-[hydroxy(thiolan-3-yl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 107133776
1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79132465
4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79136477
1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile
CID 79136550
1-[hydroxy(oxolan-3-yl)methyl]cyclooctane-1-carbonitrile
CID 80603929

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile (CID 79137065) is 4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)(C(O)C2CCCCC2)CC1.
What is the InChIKey of 4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The InChIKey is ZJZPQHGCSVNRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-17(2,3)15-9-11-18(13-19,12-10-15)16(20)14-7-5-4-6-8-14/h14-16,20H,4-12H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile?
4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile has a molecular weight of 277.45 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79137065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).