2,3-bis(4-heptylcyclohexyl)propanenitrile

C29H53N — CID 18605209

IUPAC2,3-bis(4-heptylcyclohexyl)propanenitrile
SMILESCCCCCCCC1CCC(CC(C#N)C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C29H53N/c1-3-5-7-9-11-13-25-15-17-27(18-16-25)23-29(24-30)28-21-19-26(20-22-28)14-12-10-8-6-4-2/h25-29H,3-23H2,1-2H3
InChIKeyMXGPENHLOTXSEX-UHFFFAOYSA-N
MW415.75 g/mol
LogP9.85
Rot. Bonds15

About 2,3-bis(4-heptylcyclohexyl)propanenitrile

2,3-bis(4-heptylcyclohexyl)propanenitrile (PubChem CID 18605209) has the molecular formula C29H53N and a molecular weight of 415.75 g/mol. Its IUPAC name is 2,3-bis(4-heptylcyclohexyl)propanenitrile.

Molecular Properties

Compound Name2,3-bis(4-heptylcyclohexyl)propanenitrile
PubChem CID18605209
Molecular FormulaC29H53N
Molecular Weight415.75 g/mol
Exact Mass415.42
IUPAC Name2,3-bis(4-heptylcyclohexyl)propanenitrile
SMILESCCCCCCCC1CCC(CC(C#N)C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C29H53N/c1-3-5-7-9-11-13-25-15-17-27(18-16-25)23-29(24-30)28-21-19-26(20-22-28)14-12-10-8-6-4-2/h25-29H,3-23H2,1-2H3
InChIKeyMXGPENHLOTXSEX-UHFFFAOYSA-N
XLogP9.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.75
LogP ≤ 59.85
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

4-[4-[2-[4-[2-cyano-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexyl]butanenitrile
CID 18605239
3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18609458
3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
CID 18609424
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18605294
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-heptylcyclohexyl)propanenitrile?
The IUPAC name of 2,3-bis(4-heptylcyclohexyl)propanenitrile (CID 18605209) is 2,3-bis(4-heptylcyclohexyl)propanenitrile.
What is the SMILES notation for 2,3-bis(4-heptylcyclohexyl)propanenitrile?
The canonical SMILES for 2,3-bis(4-heptylcyclohexyl)propanenitrile is CCCCCCCC1CCC(CC(C#N)C2CCC(CCCCCCC)CC2)CC1.
What is the InChIKey of 2,3-bis(4-heptylcyclohexyl)propanenitrile?
The InChIKey is MXGPENHLOTXSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N/c1-3-5-7-9-11-13-25-15-17-27(18-16-25)23-29(24-30)28-21-19-26(20-22-28)14-12-10-8-6-4-2/h25-29H,3-23H2,1-2H3.
What are the key properties of 2,3-bis(4-heptylcyclohexyl)propanenitrile?
2,3-bis(4-heptylcyclohexyl)propanenitrile has a molecular weight of 415.75 g/mol, XLogP of 9.85, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-heptylcyclohexyl)propanenitrile is sourced from PubChem (CID 18605209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).