4-ethyl-1-heptylcyclohexane-1-carbonitrile

C16H29N — CID 65395560

IUPAC4-ethyl-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(CC)CC1
InChIInChI=1S/C16H29N/c1-3-5-6-7-8-11-16(14-17)12-9-15(4-2)10-13-16/h15H,3-13H2,1-2H3
InChIKeyOBPZJKIXYPLDJC-UHFFFAOYSA-N
MW235.41 g/mol
LogP5.46
Rot. Bonds7

About 4-ethyl-1-heptylcyclohexane-1-carbonitrile

4-ethyl-1-heptylcyclohexane-1-carbonitrile (PubChem CID 65395560) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 4-ethyl-1-heptylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-heptylcyclohexane-1-carbonitrile
PubChem CID65395560
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name4-ethyl-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(CC)CC1
InChIInChI=1S/C16H29N/c1-3-5-6-7-8-11-16(14-17)12-9-15(4-2)10-13-16/h15H,3-13H2,1-2H3
InChIKeyOBPZJKIXYPLDJC-UHFFFAOYSA-N
XLogP5.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-ethyl-1-heptylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
1-butyl-4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643185
1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65424660
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
1-hexyl-3-methylcyclopentane-1-carbonitrile
CID 65403275
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-heptylcyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-heptylcyclohexane-1-carbonitrile (CID 65395560) is 4-ethyl-1-heptylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-heptylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-heptylcyclohexane-1-carbonitrile is CCCCCCCC1(C#N)CCC(CC)CC1.
What is the InChIKey of 4-ethyl-1-heptylcyclohexane-1-carbonitrile?
The InChIKey is OBPZJKIXYPLDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-3-5-6-7-8-11-16(14-17)12-9-15(4-2)10-13-16/h15H,3-13H2,1-2H3.
What are the key properties of 4-ethyl-1-heptylcyclohexane-1-carbonitrile?
4-ethyl-1-heptylcyclohexane-1-carbonitrile has a molecular weight of 235.41 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-heptylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65395560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).