1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene

C33H56O — CID 19738763

IUPAC1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
SMILESCCCCCCC1CCC(CCCOc2ccc(C3CCC(CCCCCC)CC3)cc2)CC1
InChIInChI=1S/C33H56O/c1-3-5-7-9-12-28-15-17-30(18-16-28)14-11-27-34-33-25-23-32(24-26-33)31-21-19-29(20-22-31)13-10-8-6-4-2/h23-26,28-31H,3-22,27H2,1-2H3
InChIKeyNQLGTMOIAUNUOF-UHFFFAOYSA-N
MW468.81 g/mol
LogP10.87
Rot. Bonds16

About 1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene

1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene (PubChem CID 19738763) has the molecular formula C33H56O and a molecular weight of 468.81 g/mol. Its IUPAC name is 1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene.

Molecular Properties

Compound Name1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
PubChem CID19738763
Molecular FormulaC33H56O
Molecular Weight468.81 g/mol
Exact Mass468.43
IUPAC Name1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
SMILESCCCCCCC1CCC(CCCOc2ccc(C3CCC(CCCCCC)CC3)cc2)CC1
InChIInChI=1S/C33H56O/c1-3-5-7-9-12-28-15-17-30(18-16-28)14-11-27-34-33-25-23-32(24-26-33)31-21-19-29(20-22-31)13-10-8-6-4-2/h23-26,28-31H,3-22,27H2,1-2H3
InChIKeyNQLGTMOIAUNUOF-UHFFFAOYSA-N
XLogP10.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 510.87
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-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene?
The IUPAC name of 1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene (CID 19738763) is 1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene.
What is the SMILES notation for 1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene?
The canonical SMILES for 1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene is CCCCCCC1CCC(CCCOc2ccc(C3CCC(CCCCCC)CC3)cc2)CC1.
What is the InChIKey of 1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene?
The InChIKey is NQLGTMOIAUNUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O/c1-3-5-7-9-12-28-15-17-30(18-16-28)14-11-27-34-33-25-23-32(24-26-33)31-21-19-29(20-22-31)13-10-8-6-4-2/h23-26,28-31H,3-22,27H2,1-2H3.
What are the key properties of 1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene?
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene has a molecular weight of 468.81 g/mol, XLogP of 10.87, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene is sourced from PubChem (CID 19738763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).