1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene

C31H52 — CID 20538355

IUPAC1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene
SMILESCCCCCCCCC1CCC(c2ccc(C3CCC(CC(C)CC)CC3)cc2)CC1
InChIInChI=1S/C31H52/c1-4-6-7-8-9-10-11-26-12-16-28(17-13-26)30-20-22-31(23-21-30)29-18-14-27(15-19-29)24-25(3)5-2/h20-23,25-29H,4-19,24H2,1-3H3
InChIKeyPDYBIUIJZPPFBT-UHFFFAOYSA-N
MW424.76 g/mol
LogP10.42
Rot. Bonds12

About 1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene

1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene (PubChem CID 20538355) has the molecular formula C31H52 and a molecular weight of 424.76 g/mol. Its IUPAC name is 1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene
PubChem CID20538355
Molecular FormulaC31H52
Molecular Weight424.76 g/mol
Exact Mass424.41
IUPAC Name1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene
SMILESCCCCCCCCC1CCC(c2ccc(C3CCC(CC(C)CC)CC3)cc2)CC1
InChIInChI=1S/C31H52/c1-4-6-7-8-9-10-11-26-12-16-28(17-13-26)30-20-22-31(23-21-30)29-18-14-27(15-19-29)24-25(3)5-2/h20-23,25-29H,4-19,24H2,1-3H3
InChIKeyPDYBIUIJZPPFBT-UHFFFAOYSA-N
XLogP10.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 510.42
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

5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one
CID 57018883
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538933
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
CID 20539348
1-(2-methylbutoxy)-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539250
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene?
The IUPAC name of 1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene (CID 20538355) is 1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene?
The canonical SMILES for 1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene is CCCCCCCCC1CCC(c2ccc(C3CCC(CC(C)CC)CC3)cc2)CC1.
What is the InChIKey of 1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene?
The InChIKey is PDYBIUIJZPPFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52/c1-4-6-7-8-9-10-11-26-12-16-28(17-13-26)30-20-22-31(23-21-30)29-18-14-27(15-19-29)24-25(3)5-2/h20-23,25-29H,4-19,24H2,1-3H3.
What are the key properties of 1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene?
1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene has a molecular weight of 424.76 g/mol, XLogP of 10.42, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene is sourced from PubChem (CID 20538355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).