4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile

C30H45N — CID 19988290

IUPAC4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
SMILESCCCCCCCC1CCC(CCC2CC=C(CCc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C30H45N/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-19-29-20-22-30(24-31)23-21-29/h16,20-23,25-27H,2-15,17-19H2,1H3
InChIKeyYLGSSDQJMGCBNE-UHFFFAOYSA-N
MW419.70 g/mol
LogP9.16
Rot. Bonds12

About 4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile

4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile (PubChem CID 19988290) has the molecular formula C30H45N and a molecular weight of 419.70 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
PubChem CID19988290
Molecular FormulaC30H45N
Molecular Weight419.70 g/mol
Exact Mass419.36
IUPAC Name4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
SMILESCCCCCCCC1CCC(CCC2CC=C(CCc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C30H45N/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-19-29-20-22-30(24-31)23-21-29/h16,20-23,25-27H,2-15,17-19H2,1H3
InChIKeyYLGSSDQJMGCBNE-UHFFFAOYSA-N
XLogP9.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[2-(4-decylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-fluorobenzene
CID 19988202
1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene
CID 19987993
1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246
1-[2-(4-decylcyclohexen-1-yl)ethyl]-4-fluorobenzene
CID 19987921
2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile
CID 19987994
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
1-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19988035
1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
CID 19988134
4-(4-octylcyclohexen-1-yl)benzonitrile
CID 70571980
1-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19987930
1-ethyl-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 18647721
4-[2-(4-decylcyclohexen-1-yl)ethyl]-1,2-difluorobenzene
CID 67831361

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile (CID 19988290) is 4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile is CCCCCCCC1CCC(CCC2CC=C(CCc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile?
The InChIKey is YLGSSDQJMGCBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-19-29-20-22-30(24-31)23-21-29/h16,20-23,25-27H,2-15,17-19H2,1H3.
What are the key properties of 4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile?
4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile has a molecular weight of 419.70 g/mol, XLogP of 9.16, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 19988290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).