1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene

C32H54O — CID 19738829

IUPAC1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
SMILESCCCCCCC1CCC(CCCOC2CCC(c3ccc(CCCCC)cc3)CC2)CC1
InChIInChI=1S/C32H54O/c1-3-5-7-9-12-27-14-16-29(17-15-27)13-10-26-33-32-24-22-31(23-25-32)30-20-18-28(19-21-30)11-8-6-4-2/h18-21,27,29,31-32H,3-17,22-26H2,1-2H3
InChIKeyZNZYQJZAAWJADF-UHFFFAOYSA-N
MW454.78 g/mol
LogP10.02
Rot. Bonds15

About 1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene

1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene (PubChem CID 19738829) has the molecular formula C32H54O and a molecular weight of 454.78 g/mol. Its IUPAC name is 1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene.

Molecular Properties

Compound Name1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
PubChem CID19738829
Molecular FormulaC32H54O
Molecular Weight454.78 g/mol
Exact Mass454.42
IUPAC Name1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
SMILESCCCCCCC1CCC(CCCOC2CCC(c3ccc(CCCCC)cc3)CC2)CC1
InChIInChI=1S/C32H54O/c1-3-5-7-9-12-27-14-16-29(17-15-27)13-10-26-33-32-24-22-31(23-25-32)30-20-18-28(19-21-30)11-8-6-4-2/h18-21,27,29,31-32H,3-17,22-26H2,1-2H3
InChIKeyZNZYQJZAAWJADF-UHFFFAOYSA-N
XLogP10.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739235
1-[4-[3-(4-octylcyclohexyl)propoxy]cyclohexyl]-4-propylbenzene
CID 19739098
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-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene?
The IUPAC name of 1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene (CID 19738829) is 1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene.
What is the SMILES notation for 1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene?
The canonical SMILES for 1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene is CCCCCCC1CCC(CCCOC2CCC(c3ccc(CCCCC)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene?
The InChIKey is ZNZYQJZAAWJADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O/c1-3-5-7-9-12-27-14-16-29(17-15-27)13-10-26-33-32-24-22-31(23-25-32)30-20-18-28(19-21-30)11-8-6-4-2/h18-21,27,29,31-32H,3-17,22-26H2,1-2H3.
What are the key properties of 1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene?
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene has a molecular weight of 454.78 g/mol, XLogP of 10.02, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene is sourced from PubChem (CID 19738829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).