[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate

C37H58O6 — CID 88591300

IUPAC[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate
SMILESC=CCCOOCC1CCC(C(=O)OC2CCC(C3CCC(OCCCCCCOc4ccc(C)cc4)CC3)CC2)CC1
InChIInChI=1S/C37H58O6/c1-3-4-27-41-42-28-30-11-13-33(14-12-30)37(38)43-36-23-17-32(18-24-36)31-15-21-35(22-16-31)40-26-8-6-5-7-25-39-34-19-9-29(2)10-20-34/h3,9-10,19-20,30-33,35-36H,1,4-8,11-18,21-28H2,2H3
InChIKeyZMZFBTPQLJOBNW-UHFFFAOYSA-N
MW598.87 g/mol
LogP8.94
Rot. Bonds18

About [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate

[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate (PubChem CID 88591300) has the molecular formula C37H58O6 and a molecular weight of 598.87 g/mol. Its IUPAC name is [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate
PubChem CID88591300
Molecular FormulaC37H58O6
Molecular Weight598.87 g/mol
Exact Mass598.42
IUPAC Name[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate
SMILESC=CCCOOCC1CCC(C(=O)OC2CCC(C3CCC(OCCCCCCOc4ccc(C)cc4)CC3)CC2)CC1
InChIInChI=1S/C37H58O6/c1-3-4-27-41-42-28-30-11-13-33(14-12-30)37(38)43-36-23-17-32(18-24-36)31-15-21-35(22-16-31)40-26-8-6-5-7-25-39-34-19-9-29(2)10-20-34/h3,9-10,19-20,30-33,35-36H,1,4-8,11-18,21-28H2,2H3
InChIKeyZMZFBTPQLJOBNW-UHFFFAOYSA-N
XLogP8.94
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 59498900
[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate
CID 59982562
1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene
CID 59265557
[4-[3-[4-[6-[4-(4-butoxyphenyl)phenoxy]hexoxy]cyclohexyl]propoxy]phenyl] hex-5-enoate
CID 59498925
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 135128347
1-methyl-4-tridec-12-enoxybenzene
CID 139447523
(4-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate;(4-methylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 159023786
1-(2-cyclopropyloxyethoxy)-4-methylbenzene
CID 153135187
1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
CID 59498857
1-(4-hex-5-enylcyclohexyl)-4-[3-[4-(4-methylcyclohexyl)cyclohexyl]oxypropoxy]benzene
CID 59498866
[4-(4-methylcyclohexyl)cyclohexyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane;1-methyl-4-[4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexyl]cyclohexane;molecular hydrogen
CID 159848305
butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
CID 146262505

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate (CID 88591300) is [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate is C=CCCOOCC1CCC(C(=O)OC2CCC(C3CCC(OCCCCCCOc4ccc(C)cc4)CC3)CC2)CC1.
What is the InChIKey of [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate?
The InChIKey is ZMZFBTPQLJOBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O6/c1-3-4-27-41-42-28-30-11-13-33(14-12-30)37(38)43-36-23-17-32(18-24-36)31-15-21-35(22-16-31)40-26-8-6-5-7-25-39-34-19-9-29(2)10-20-34/h3,9-10,19-20,30-33,35-36H,1,4-8,11-18,21-28H2,2H3.
What are the key properties of [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate?
[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate has a molecular weight of 598.87 g/mol, XLogP of 8.94, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 88591300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).