4-methyl-1-nonylcyclohexane-1-carbonitrile

C17H31N — CID 65378716

IUPAC4-methyl-1-nonylcyclohexane-1-carbonitrile
SMILESCCCCCCCCCC1(C#N)CCC(C)CC1
InChIInChI=1S/C17H31N/c1-3-4-5-6-7-8-9-12-17(15-18)13-10-16(2)11-14-17/h16H,3-14H2,1-2H3
InChIKeySYLJHGQKIIPBDI-UHFFFAOYSA-N
MW249.44 g/mol
LogP5.85
Rot. Bonds8

About 4-methyl-1-nonylcyclohexane-1-carbonitrile

4-methyl-1-nonylcyclohexane-1-carbonitrile (PubChem CID 65378716) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 4-methyl-1-nonylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-nonylcyclohexane-1-carbonitrile
PubChem CID65378716
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name4-methyl-1-nonylcyclohexane-1-carbonitrile
SMILESCCCCCCCCCC1(C#N)CCC(C)CC1
InChIInChI=1S/C17H31N/c1-3-4-5-6-7-8-9-12-17(15-18)13-10-16(2)11-14-17/h16H,3-14H2,1-2H3
InChIKeySYLJHGQKIIPBDI-UHFFFAOYSA-N
XLogP5.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-methylcyclopentane-1-carbonitrile
CID 65403275
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65424660
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
4-methyl-1-(4-methylpentyl)cyclohexane-1-carbonitrile
CID 83168273
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-nonylcyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-1-nonylcyclohexane-1-carbonitrile (CID 65378716) is 4-methyl-1-nonylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-1-nonylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-1-nonylcyclohexane-1-carbonitrile is CCCCCCCCCC1(C#N)CCC(C)CC1.
What is the InChIKey of 4-methyl-1-nonylcyclohexane-1-carbonitrile?
The InChIKey is SYLJHGQKIIPBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-3-4-5-6-7-8-9-12-17(15-18)13-10-16(2)11-14-17/h16H,3-14H2,1-2H3.
What are the key properties of 4-methyl-1-nonylcyclohexane-1-carbonitrile?
4-methyl-1-nonylcyclohexane-1-carbonitrile has a molecular weight of 249.44 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-nonylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65378716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).