1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene

C37H52 — CID 59498984

IUPAC1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene
SMILESC=CCCCCCC1CCC(C=Cc2ccc(-c3ccc(C4CCC(CCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C37H52/c1-3-5-7-8-9-11-31-12-14-32(15-13-31)16-17-33-20-24-35(25-21-33)37-28-26-36(27-29-37)34-22-18-30(19-23-34)10-6-4-2/h3,16-17,20-21,24-32,34H,1,4-15,18-19,22-23H2,2H3
InChIKeyIOEVHXZQWXPXEA-UHFFFAOYSA-N
MW496.82 g/mol
LogP11.77
Rot. Bonds13

About 1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene

1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene (PubChem CID 59498984) has the molecular formula C37H52 and a molecular weight of 496.82 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene.

Molecular Properties

Compound Name1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene
PubChem CID59498984
Molecular FormulaC37H52
Molecular Weight496.82 g/mol
Exact Mass496.41
IUPAC Name1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene
SMILESC=CCCCCCC1CCC(C=Cc2ccc(-c3ccc(C4CCC(CCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C37H52/c1-3-5-7-8-9-11-31-12-14-32(15-13-31)16-17-33-20-24-35(25-21-33)37-28-26-36(27-29-37)34-22-18-30(19-23-34)10-6-4-2/h3,16-17,20-21,24-32,34H,1,4-15,18-19,22-23H2,2H3
InChIKeyIOEVHXZQWXPXEA-UHFFFAOYSA-N
XLogP11.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 511.77
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-ethenylcyclohexyl)-4-[(E)-2-(4-heptylcyclohexyl)ethenyl]benzene
CID 173068307
1-(4-ethenylcyclohexyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 173068049
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-[(E)-2-fluoroethenyl]-4-(4-hexylcyclohexyl)benzene
CID 19781015
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 163625490
1-(2,2-difluoroethenyl)-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 19842832
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene?
The IUPAC name of 1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene (CID 59498984) is 1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene.
What is the SMILES notation for 1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene?
The canonical SMILES for 1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene is C=CCCCCCC1CCC(C=Cc2ccc(-c3ccc(C4CCC(CCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene?
The InChIKey is IOEVHXZQWXPXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52/c1-3-5-7-8-9-11-31-12-14-32(15-13-31)16-17-33-20-24-35(25-21-33)37-28-26-36(27-29-37)34-22-18-30(19-23-34)10-6-4-2/h3,16-17,20-21,24-32,34H,1,4-15,18-19,22-23H2,2H3.
What are the key properties of 1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene?
1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene has a molecular weight of 496.82 g/mol, XLogP of 11.77, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene is sourced from PubChem (CID 59498984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).