1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene

C35H52 — CID 142630350

IUPAC1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccccc3CCC3CCC(CCCC)CC3)cc2)CC1
InChIInChI=1S/C35H52/c1-3-5-7-11-29-18-21-31(22-19-29)32-24-26-34(27-25-32)35-13-9-8-12-33(35)23-20-30-16-14-28(15-17-30)10-6-4-2/h8-9,12-13,24-31H,3-7,10-11,14-23H2,1-2H3
InChIKeyXTOMWVGTDGOFOB-UHFFFAOYSA-N
MW472.80 g/mol
LogP11.14
Rot. Bonds12

About 1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene

1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 142630350) has the molecular formula C35H52 and a molecular weight of 472.80 g/mol. Its IUPAC name is 1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID142630350
Molecular FormulaC35H52
Molecular Weight472.80 g/mol
Exact Mass472.41
IUPAC Name1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccccc3CCC3CCC(CCCC)CC3)cc2)CC1
InChIInChI=1S/C35H52/c1-3-5-7-11-29-18-21-31(22-19-29)32-24-26-34(27-25-32)35-13-9-8-12-33(35)23-20-30-16-14-28(15-17-30)10-6-4-2/h8-9,12-13,24-31H,3-7,10-11,14-23H2,1-2H3
InChIKeyXTOMWVGTDGOFOB-UHFFFAOYSA-N
XLogP11.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 511.14
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-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene
CID 139911109
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
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
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 142630350) is 1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccccc3CCC3CCC(CCCC)CC3)cc2)CC1.
What is the InChIKey of 1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is XTOMWVGTDGOFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52/c1-3-5-7-11-29-18-21-31(22-19-29)32-24-26-34(27-25-32)35-13-9-8-12-33(35)23-20-30-16-14-28(15-17-30)10-6-4-2/h8-9,12-13,24-31H,3-7,10-11,14-23H2,1-2H3.
What are the key properties of 1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene?
1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 472.80 g/mol, XLogP of 11.14, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 142630350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).