1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile

C19H35NO — CID 114867143

IUPAC1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)CC(O)(CC(C)C)C1(C#N)CCC(C(C)C)CC1
InChIInChI=1S/C19H35NO/c1-14(2)11-19(21,12-15(3)4)18(13-20)9-7-17(8-10-18)16(5)6/h14-17,21H,7-12H2,1-6H3
InChIKeySXDNKGGEYBKCMC-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.17
Rot. Bonds6

About 1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 114867143) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID114867143
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)CC(O)(CC(C)C)C1(C#N)CCC(C(C)C)CC1
InChIInChI=1S/C19H35NO/c1-14(2)11-19(21,12-15(3)4)18(13-20)9-7-17(8-10-18)16(5)6/h14-17,21H,7-12H2,1-6H3
InChIKeySXDNKGGEYBKCMC-UHFFFAOYSA-N
XLogP5.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile
CID 114867132
1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79115763
1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 114911274
1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 114280091
1-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 83110782
1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65424849
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
CID 79129220
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
1-(dimethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 62709212
3-[(1R)-1-methyl-3-propan-2-ylcyclopentyl]pentan-3-ol
CID 68543310
1-(2-hydroxybutan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 79129884
1-methyl-4-propan-2-ylcyclohexan-1-ol;hydrate
CID 141162449

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 114867143) is 1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)CC(O)(CC(C)C)C1(C#N)CCC(C(C)C)CC1.
What is the InChIKey of 1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is SXDNKGGEYBKCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-14(2)11-19(21,12-15(3)4)18(13-20)9-7-17(8-10-18)16(5)6/h14-17,21H,7-12H2,1-6H3.
What are the key properties of 1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 293.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 114867143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).