1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene

C36H60O4 — CID 59265557

IUPAC1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene
SMILESCc1ccc(OCCCCCCOC2CCC(OCCCCOC3CCC(C4CCC(C)CC4)CC3)CC2)cc1
InChIInChI=1S/C36H60O4/c1-29-9-13-31(14-10-29)32-15-19-34(20-16-32)39-27-7-8-28-40-36-23-21-35(22-24-36)38-26-6-4-3-5-25-37-33-17-11-30(2)12-18-33/h11-12,17-18,29,31-32,34-36H,3-10,13-16,19-28H2,1-2H3
InChIKeyMODGTGYWSXRPLO-UHFFFAOYSA-N
MW556.87 g/mol
LogP9.46
Rot. Bonds17

About 1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene

1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene (PubChem CID 59265557) has the molecular formula C36H60O4 and a molecular weight of 556.87 g/mol. Its IUPAC name is 1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene.

Molecular Properties

Compound Name1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene
PubChem CID59265557
Molecular FormulaC36H60O4
Molecular Weight556.87 g/mol
Exact Mass556.45
IUPAC Name1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene
SMILESCc1ccc(OCCCCCCOC2CCC(OCCCCOC3CCC(C4CCC(C)CC4)CC3)CC2)cc1
InChIInChI=1S/C36H60O4/c1-29-9-13-31(14-10-29)32-15-19-34(20-16-32)39-27-7-8-28-40-36-23-21-35(22-24-36)38-26-6-4-3-5-25-37-33-17-11-30(2)12-18-33/h11-12,17-18,29,31-32,34-36H,3-10,13-16,19-28H2,1-2H3
InChIKeyMODGTGYWSXRPLO-UHFFFAOYSA-N
XLogP9.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.87
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[4-[3-(4-methylcyclohexyl)oxypropoxy]phenoxy]methyl]benzene
CID 59265586
1-(2-cyclopropyloxyethoxy)-4-methylbenzene
CID 153135187
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589
4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 59498900
4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide
CID 43291210
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxyphenyl]benzene
CID 21359829
1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 91318922
methanethiol;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 144724148
1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene
CID 59265444
2-methyl-1-[4-(4-methylcyclohexyl)oxybutoxy]-4-[(4-methylphenyl)peroxymethyl]benzene
CID 59265327
1-(4-hex-5-enylcyclohexyl)-4-[3-[4-(4-methylcyclohexyl)cyclohexyl]oxypropoxy]benzene
CID 59498866
N-methyl-1-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]methanamine
CID 62445094

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene?
The IUPAC name of 1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene (CID 59265557) is 1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene.
What is the SMILES notation for 1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene?
The canonical SMILES for 1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene is Cc1ccc(OCCCCCCOC2CCC(OCCCCOC3CCC(C4CCC(C)CC4)CC3)CC2)cc1.
What is the InChIKey of 1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene?
The InChIKey is MODGTGYWSXRPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O4/c1-29-9-13-31(14-10-29)32-15-19-34(20-16-32)39-27-7-8-28-40-36-23-21-35(22-24-36)38-26-6-4-3-5-25-37-33-17-11-30(2)12-18-33/h11-12,17-18,29,31-32,34-36H,3-10,13-16,19-28H2,1-2H3.
What are the key properties of 1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene?
1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene has a molecular weight of 556.87 g/mol, XLogP of 9.46, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene is sourced from PubChem (CID 59265557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).