4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile

C29H51N — CID 57025886

IUPAC4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(C2(C#N)CCC(CCC)(C3CCCCC3)CC2)CC1
InChIInChI=1S/C29H51N/c1-3-5-6-7-9-12-25-15-17-27(18-16-25)29(24-30)22-20-28(19-4-2,21-23-29)26-13-10-8-11-14-26/h25-27H,3-23H2,1-2H3
InChIKeyKGXJHVFWGDIKOB-UHFFFAOYSA-N
MW413.73 g/mol
LogP9.60
Rot. Bonds10

About 4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile

4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 57025886) has the molecular formula C29H51N and a molecular weight of 413.73 g/mol. Its IUPAC name is 4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
PubChem CID57025886
Molecular FormulaC29H51N
Molecular Weight413.73 g/mol
Exact Mass413.40
IUPAC Name4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(C2(C#N)CCC(CCC)(C3CCCCC3)CC2)CC1
InChIInChI=1S/C29H51N/c1-3-5-6-7-9-12-25-15-17-27(18-16-25)29(24-30)22-20-28(19-4-2,21-23-29)26-13-10-8-11-14-26/h25-27H,3-23H2,1-2H3
InChIKeyKGXJHVFWGDIKOB-UHFFFAOYSA-N
XLogP9.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 59.60
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-(4-pentylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 18596656
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile
CID 18643364
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
1-butyl-1-cycloheptylcycloheptane
CID 140610618
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
CID 67923341
(4-butyl-1-cycloheptylcyclohexyl)methanamine
CID 82933672

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile (CID 57025886) is 4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile is CCCCCCCC1CCC(C2(C#N)CCC(CCC)(C3CCCCC3)CC2)CC1.
What is the InChIKey of 4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is KGXJHVFWGDIKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N/c1-3-5-6-7-9-12-25-15-17-27(18-16-25)29(24-30)22-20-28(19-4-2,21-23-29)26-13-10-8-11-14-26/h25-27H,3-23H2,1-2H3.
What are the key properties of 4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile?
4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 413.73 g/mol, XLogP of 9.60, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 57025886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).