1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene

C33H46 — CID 20538427

IUPAC1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(C4=CCC(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C33H46/c1-3-4-5-6-7-8-9-27-12-16-29(17-13-27)31-20-24-33(25-21-31)32-22-18-30(19-23-32)28-14-10-26(2)11-15-28/h14,18-27,29H,3-13,15-17H2,1-2H3
InChIKeyHFEQNICZVGTPQU-UHFFFAOYSA-N
MW442.73 g/mol
LogP10.58
Rot. Bonds10

About 1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene

1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene (PubChem CID 20538427) has the molecular formula C33H46 and a molecular weight of 442.73 g/mol. Its IUPAC name is 1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene
PubChem CID20538427
Molecular FormulaC33H46
Molecular Weight442.73 g/mol
Exact Mass442.36
IUPAC Name1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(C4=CCC(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C33H46/c1-3-4-5-6-7-8-9-27-12-16-29(17-13-27)31-20-24-33(25-21-31)32-22-18-30(19-23-32)28-14-10-26(2)11-15-28/h14,18-27,29H,3-13,15-17H2,1-2H3
InChIKeyHFEQNICZVGTPQU-UHFFFAOYSA-N
XLogP10.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylcyclohexyl)-4-(4-methylcyclohexen-1-yl)benzene
CID 20538128
1-(4-butylcyclohexen-1-yl)-4-(4-nonylcyclohexyl)benzene
CID 20538204
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-butylcyclohexyl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538092
1-(4-butylcyclohexen-1-yl)-4-(4-methylcyclohexyl)benzene
CID 20538143
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene (CID 20538427) is 1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene is CCCCCCCCC1CCC(c2ccc(-c3ccc(C4=CCC(C)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene?
The InChIKey is HFEQNICZVGTPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46/c1-3-4-5-6-7-8-9-27-12-16-29(17-13-27)31-20-24-33(25-21-31)32-22-18-30(19-23-32)28-14-10-26(2)11-15-28/h14,18-27,29H,3-13,15-17H2,1-2H3.
What are the key properties of 1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene?
1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene has a molecular weight of 442.73 g/mol, XLogP of 10.58, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexen-1-yl)-4-[4-(4-octylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20538427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).