1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile

C16H29NO — CID 79132594

IUPAC1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCCCCCCC(O)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C16H29NO/c1-4-5-6-7-8-14(18)16(13-17)11-9-15(2,3)10-12-16/h14,18H,4-12H2,1-3H3
InChIKeyJCHHQWYCNLFVAO-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.43
Rot. Bonds6

About 1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile

1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 79132594) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID79132594
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCCCCCCC(O)C1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C16H29NO/c1-4-5-6-7-8-14(18)16(13-17)11-9-15(2,3)10-12-16/h14,18H,4-12H2,1-3H3
InChIKeyJCHHQWYCNLFVAO-UHFFFAOYSA-N
XLogP4.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-hydroxypentyl)-4-propylcyclohexane-1-carbonitrile
CID 79132042
1-(1-hydroxypentyl)-3-methylcyclopentane-1-carbonitrile
CID 79131922
3-ethyl-1-(1-hydroxypentyl)cyclopentane-1-carbonitrile
CID 79131475
1-(1-hydroxypentyl)-3-methylcyclohexane-1-carbonitrile
CID 79133044
1-(1-methylcyclopentyl)nonan-1-ol
CID 115784043
1-(1-methylcyclopentyl)heptan-1-ol
CID 115783527
1-[1-[1-(1-hydroxyundecyl)cyclopropyl]oxycyclopropyl]undecan-1-ol
CID 66961510
2-(1-hydroxypentyl)-1,3-dihydroindene-2-carbonitrile
CID 79133045
1-(1-hydroxytridecyl)cyclohexan-1-ol
CID 103451628
1-(1-hydroxydodecyl)cyclohexan-1-ol
CID 23056048
decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile (CID 79132594) is 1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile is CCCCCCC(O)C1(C#N)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is JCHHQWYCNLFVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-4-5-6-7-8-14(18)16(13-17)11-9-15(2,3)10-12-16/h14,18H,4-12H2,1-3H3.
What are the key properties of 1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile?
1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 251.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyheptyl)-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79132594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).