[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate

C42H76O7 — CID 59982562

IUPAC[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate
SMILESCCCCCCCOCCOOCC1CCC(C(=O)OC2CCC(OCCCCCCOC3CCC(C4CCC(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C42H76O7/c1-3-4-5-6-9-28-44-31-32-47-48-33-35-14-18-38(19-15-35)42(43)49-41-26-24-40(25-27-41)46-30-11-8-7-10-29-45-39-22-20-37(21-23-39)36-16-12-34(2)13-17-36/h34-41H,3-33H2,1-2H3
InChIKeySOIBVZXVIFCCRE-UHFFFAOYSA-N
MW693.06 g/mol
LogP10.56
Rot. Bonds24

About [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate

[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate (PubChem CID 59982562) has the molecular formula C42H76O7 and a molecular weight of 693.06 g/mol. Its IUPAC name is [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate
PubChem CID59982562
Molecular FormulaC42H76O7
Molecular Weight693.06 g/mol
Exact Mass692.56
IUPAC Name[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate
SMILESCCCCCCCOCCOOCC1CCC(C(=O)OC2CCC(OCCCCCCOC3CCC(C4CCC(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C42H76O7/c1-3-4-5-6-9-28-44-31-32-47-48-33-35-14-18-38(19-15-35)42(43)49-41-26-24-40(25-27-41)46-30-11-8-7-10-29-45-39-22-20-37(21-23-39)36-16-12-34(2)13-17-36/h34-41H,3-33H2,1-2H3
InChIKeySOIBVZXVIFCCRE-UHFFFAOYSA-N
XLogP10.56
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.06
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

(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
[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
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 20730861
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate
CID 88591300
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate
CID 144611952
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate
CID 140892371

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate (CID 59982562) is [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate is CCCCCCCOCCOOCC1CCC(C(=O)OC2CCC(OCCCCCCOC3CCC(C4CCC(C)CC4)CC3)CC2)CC1.
What is the InChIKey of [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate?
The InChIKey is SOIBVZXVIFCCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76O7/c1-3-4-5-6-9-28-44-31-32-47-48-33-35-14-18-38(19-15-35)42(43)49-41-26-24-40(25-27-41)46-30-11-8-7-10-29-45-39-22-20-37(21-23-39)36-16-12-34(2)13-17-36/h34-41H,3-33H2,1-2H3.
What are the key properties of [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate?
[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate has a molecular weight of 693.06 g/mol, XLogP of 10.56, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59982562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).