1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene

C39H66O5 — CID 59265444

IUPAC1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene
SMILESCOCCCCCCOC1CCC(CCCCCCOc2ccc(COOC3CCC(C4CCC(C)CC4)CC3)cc2)CC1
InChIInChI=1S/C39H66O5/c1-32-12-18-35(19-13-32)36-20-26-39(27-21-36)44-43-31-34-16-24-38(25-17-34)42-29-9-4-3-7-11-33-14-22-37(23-15-33)41-30-10-6-5-8-28-40-2/h16-17,24-25,32-33,35-37,39H,3-15,18-23,26-31H2,1-2H3
InChIKeyLZDMKAXQSJDGCW-UHFFFAOYSA-N
MW614.95 g/mol
LogP10.63
Rot. Bonds21

About 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene

1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene (PubChem CID 59265444) has the molecular formula C39H66O5 and a molecular weight of 614.95 g/mol. Its IUPAC name is 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene.

Molecular Properties

Compound Name1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene
PubChem CID59265444
Molecular FormulaC39H66O5
Molecular Weight614.95 g/mol
Exact Mass614.49
IUPAC Name1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene
SMILESCOCCCCCCOC1CCC(CCCCCCOc2ccc(COOC3CCC(C4CCC(C)CC4)CC3)cc2)CC1
InChIInChI=1S/C39H66O5/c1-32-12-18-35(19-13-32)36-20-26-39(27-21-36)44-43-31-34-16-24-38(25-17-34)42-29-9-4-3-7-11-33-14-22-37(23-15-33)41-30-10-6-5-8-28-40-2/h16-17,24-25,32-33,35-37,39H,3-15,18-23,26-31H2,1-2H3
InChIKeyLZDMKAXQSJDGCW-UHFFFAOYSA-N
XLogP10.63
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene with MolForge

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Related Compounds

1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene
CID 59265557
1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene
CID 59265454
1-(4-hex-5-enylcyclohexyl)-4-[3-[4-(4-methylcyclohexyl)cyclohexyl]oxypropoxy]benzene
CID 59498866
1-methyl-4-[[4-[3-(4-methylcyclohexyl)oxypropoxy]phenoxy]methyl]benzene
CID 59265586
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-[2-(4-methylcyclohexyl)ethyl]-4-[3-(4-methylcyclohexyl)propoxy]benzene
CID 19739243
1-[3-(4-methylcyclohexyl)propoxy]-4-[(4-methylidenecyclohexyl)methylperoxymethyl]benzene
CID 59498913
[4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate
CID 59265493
1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene
CID 91071280
1-[3-(4-methylcyclohexyl)propoxy]-4-[4-[3-(4-methylcyclohexyl)propoxy]phenyl]benzene
CID 19738810
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate
CID 90907759

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene?
The IUPAC name of 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene (CID 59265444) is 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene.
What is the SMILES notation for 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene?
The canonical SMILES for 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene is COCCCCCCOC1CCC(CCCCCCOc2ccc(COOC3CCC(C4CCC(C)CC4)CC3)cc2)CC1.
What is the InChIKey of 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene?
The InChIKey is LZDMKAXQSJDGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O5/c1-32-12-18-35(19-13-32)36-20-26-39(27-21-36)44-43-31-34-16-24-38(25-17-34)42-29-9-4-3-7-11-33-14-22-37(23-15-33)41-30-10-6-5-8-28-40-2/h16-17,24-25,32-33,35-37,39H,3-15,18-23,26-31H2,1-2H3.
What are the key properties of 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene?
1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene has a molecular weight of 614.95 g/mol, XLogP of 10.63, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene is sourced from PubChem (CID 59265444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).