1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene

C36H58 — CID 123794995

IUPAC1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene
SMILESCCCCCC1CCC(C2C=CC(CCCCc3ccc(C4CCC(CCC)CC4)cc3)CC2)CC1
InChIInChI=1S/C36H58/c1-3-5-6-10-30-15-23-35(24-16-30)36-27-19-32(20-28-36)12-8-7-11-31-17-25-34(26-18-31)33-21-13-29(9-4-2)14-22-33/h17-19,25-27,29-30,32-33,35-36H,3-16,20-24,28H2,1-2H3
InChIKeyWVRDZFBSNTUYTJ-UHFFFAOYSA-N
MW490.86 g/mol
LogP11.44
Rot. Bonds13

About 1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene

1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene (PubChem CID 123794995) has the molecular formula C36H58 and a molecular weight of 490.86 g/mol. Its IUPAC name is 1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene
PubChem CID123794995
Molecular FormulaC36H58
Molecular Weight490.86 g/mol
Exact Mass490.45
IUPAC Name1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene
SMILESCCCCCC1CCC(C2C=CC(CCCCc3ccc(C4CCC(CCC)CC4)cc3)CC2)CC1
InChIInChI=1S/C36H58/c1-3-5-6-10-30-15-23-35(24-16-30)36-27-19-32(20-28-36)12-8-7-11-31-17-25-34(26-18-31)33-21-13-29(9-4-2)14-22-33/h17-19,25-27,29-30,32-33,35-36H,3-16,20-24,28H2,1-2H3
InChIKeyWVRDZFBSNTUYTJ-UHFFFAOYSA-N
XLogP11.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.86
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]-4-(4-propylphenyl)benzene
CID 123889648
1-butyl-4-[4-[(E)-2-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]ethenyl]cyclohexyl]benzene
CID 140619215
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene (CID 123794995) is 1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene is CCCCCC1CCC(C2C=CC(CCCCc3ccc(C4CCC(CCC)CC4)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene?
The InChIKey is WVRDZFBSNTUYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58/c1-3-5-6-10-30-15-23-35(24-16-30)36-27-19-32(20-28-36)12-8-7-11-31-17-25-34(26-18-31)33-21-13-29(9-4-2)14-22-33/h17-19,25-27,29-30,32-33,35-36H,3-16,20-24,28H2,1-2H3.
What are the key properties of 1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene?
1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene has a molecular weight of 490.86 g/mol, XLogP of 11.44, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]butyl]-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 123794995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).