1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene

C22H36 — CID 18965894

IUPAC1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
SMILESCCCCCC1CCC(CCCCc2ccc(C)cc2)CC1
InChIInChI=1S/C22H36/c1-3-4-5-8-21-15-17-22(18-16-21)10-7-6-9-20-13-11-19(2)12-14-20/h11-14,21-22H,3-10,15-18H2,1-2H3
InChIKeyBTGKBTOZOJHIDY-UHFFFAOYSA-N
MW300.53 g/mol
LogP7.09
Rot. Bonds9

About 1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene

1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene (PubChem CID 18965894) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
PubChem CID18965894
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
SMILESCCCCCC1CCC(CCCCc2ccc(C)cc2)CC1
InChIInChI=1S/C22H36/c1-3-4-5-8-21-15-17-22(18-16-21)10-7-6-9-20-13-11-19(2)12-14-20/h11-14,21-22H,3-10,15-18H2,1-2H3
InChIKeyBTGKBTOZOJHIDY-UHFFFAOYSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 57.09
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-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
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-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
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-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-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-methyl-4-octylbenzene
CID 11052746

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene?
The IUPAC name of 1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene (CID 18965894) is 1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene.
What is the SMILES notation for 1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene?
The canonical SMILES for 1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene is CCCCCC1CCC(CCCCc2ccc(C)cc2)CC1.
What is the InChIKey of 1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene?
The InChIKey is BTGKBTOZOJHIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36/c1-3-4-5-8-21-15-17-22(18-16-21)10-7-6-9-20-13-11-19(2)12-14-20/h11-14,21-22H,3-10,15-18H2,1-2H3.
What are the key properties of 1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene?
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene has a molecular weight of 300.53 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene is sourced from PubChem (CID 18965894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).