1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene

C37H64O — CID 19739262

IUPAC1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
SMILESCCCCCCCCCC1CCC(CCCOC2CCC(c3ccc(CCCCCCC)cc3)CC2)CC1
InChIInChI=1S/C37H64O/c1-3-5-7-9-10-12-14-16-32-19-21-34(22-20-32)18-15-31-38-37-29-27-36(28-30-37)35-25-23-33(24-26-35)17-13-11-8-6-4-2/h23-26,32,34,36-37H,3-22,27-31H2,1-2H3
InChIKeyAAXPOIOZRVXAJF-UHFFFAOYSA-N
MW524.92 g/mol
LogP11.97
Rot. Bonds20

About 1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene

1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene (PubChem CID 19739262) has the molecular formula C37H64O and a molecular weight of 524.92 g/mol. Its IUPAC name is 1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene.

Molecular Properties

Compound Name1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
PubChem CID19739262
Molecular FormulaC37H64O
Molecular Weight524.92 g/mol
Exact Mass524.50
IUPAC Name1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
SMILESCCCCCCCCCC1CCC(CCCOC2CCC(c3ccc(CCCCCCC)cc3)CC2)CC1
InChIInChI=1S/C37H64O/c1-3-5-7-9-10-12-14-16-32-19-21-34(22-20-32)18-15-31-38-37-29-27-36(28-30-37)35-25-23-33(24-26-35)17-13-11-8-6-4-2/h23-26,32,34,36-37H,3-22,27-31H2,1-2H3
InChIKeyAAXPOIOZRVXAJF-UHFFFAOYSA-N
XLogP11.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene with MolForge

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Related Compounds

1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
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-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene?
The IUPAC name of 1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene (CID 19739262) is 1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene.
What is the SMILES notation for 1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene?
The canonical SMILES for 1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene is CCCCCCCCCC1CCC(CCCOC2CCC(c3ccc(CCCCCCC)cc3)CC2)CC1.
What is the InChIKey of 1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene?
The InChIKey is AAXPOIOZRVXAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64O/c1-3-5-7-9-10-12-14-16-32-19-21-34(22-20-32)18-15-31-38-37-29-27-36(28-30-37)35-25-23-33(24-26-35)17-13-11-8-6-4-2/h23-26,32,34,36-37H,3-22,27-31H2,1-2H3.
What are the key properties of 1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene?
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene has a molecular weight of 524.92 g/mol, XLogP of 11.97, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene is sourced from PubChem (CID 19739262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).