1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene

C33H50 — CID 20539170

IUPAC1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
SMILESCCCCCCCCCCc1ccc(-c2ccc(C3CCC(CCC(C)C)CC3)cc2)cc1
InChIInChI=1S/C33H50/c1-4-5-6-7-8-9-10-11-12-28-15-19-30(20-16-28)32-23-25-33(26-24-32)31-21-17-29(18-22-31)14-13-27(2)3/h15-16,19-20,23-27,29,31H,4-14,17-18,21-22H2,1-3H3
InChIKeyFTBUFJYLJQGWLI-UHFFFAOYSA-N
MW446.76 g/mol
LogP10.75
Rot. Bonds14

About 1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene

1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene (PubChem CID 20539170) has the molecular formula C33H50 and a molecular weight of 446.76 g/mol. Its IUPAC name is 1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
PubChem CID20539170
Molecular FormulaC33H50
Molecular Weight446.76 g/mol
Exact Mass446.39
IUPAC Name1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
SMILESCCCCCCCCCCc1ccc(-c2ccc(C3CCC(CCC(C)C)CC3)cc2)cc1
InChIInChI=1S/C33H50/c1-4-5-6-7-8-9-10-11-12-28-15-19-30(20-16-28)32-23-25-33(26-24-32)31-21-17-29(18-22-31)14-13-27(2)3/h15-16,19-20,23-27,29,31H,4-14,17-18,21-22H2,1-3H3
InChIKeyFTBUFJYLJQGWLI-UHFFFAOYSA-N
XLogP10.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 510.75
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-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-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538933
1-heptyl-4-(4-methylphenyl)benzene;1-(4-hexylcyclohexyl)-4-methylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene;1-methyl-4-(4-pentylphenyl)benzene;1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 161465847
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374

Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene?
The IUPAC name of 1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene (CID 20539170) is 1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene?
The canonical SMILES for 1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene is CCCCCCCCCCc1ccc(-c2ccc(C3CCC(CCC(C)C)CC3)cc2)cc1.
What is the InChIKey of 1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene?
The InChIKey is FTBUFJYLJQGWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50/c1-4-5-6-7-8-9-10-11-12-28-15-19-30(20-16-28)32-23-25-33(26-24-32)31-21-17-29(18-22-31)14-13-27(2)3/h15-16,19-20,23-27,29,31H,4-14,17-18,21-22H2,1-3H3.
What are the key properties of 1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene?
1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene has a molecular weight of 446.76 g/mol, XLogP of 10.75, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 20539170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).