bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate

C52H68O6 — CID 59428989

IUPACbis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(-c5ccc(OCCCCCCCC)cc5C)c(C)c4)CC3)cc2C)c(C)c1
InChIInChI=1S/C52H68O6/c1-7-9-11-13-15-17-31-55-43-23-27-47(37(3)33-43)49-29-25-45(35-39(49)5)57-51(53)41-19-21-42(22-20-41)52(54)58-46-26-30-50(40(6)36-46)48-28-24-44(34-38(48)4)56-32-18-16-14-12-10-8-2/h23-30,33-36,41-42H,7-22,31-32H2,1-6H3
InChIKeyNTNQGAJDTZGVBI-UHFFFAOYSA-N
MW789.11 g/mol
LogP14.05
Rot. Bonds22

About bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate

bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 59428989) has the molecular formula C52H68O6 and a molecular weight of 789.11 g/mol. Its IUPAC name is bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID59428989
Molecular FormulaC52H68O6
Molecular Weight789.11 g/mol
Exact Mass788.50
IUPAC Namebis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(-c5ccc(OCCCCCCCC)cc5C)c(C)c4)CC3)cc2C)c(C)c1
InChIInChI=1S/C52H68O6/c1-7-9-11-13-15-17-31-55-43-23-27-47(37(3)33-43)49-29-25-45(35-39(49)5)57-51(53)41-19-21-42(22-20-41)52(54)58-46-26-30-50(40(6)36-46)48-28-24-44(34-38(48)4)56-32-18-16-14-12-10-8-2/h23-30,33-36,41-42H,7-22,31-32H2,1-6H3
InChIKeyNTNQGAJDTZGVBI-UHFFFAOYSA-N
XLogP14.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.11
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
CID 14473790
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 57288769
[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586901
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473778
pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376059

Frequently Asked Questions

What is the IUPAC name of bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 59428989) is bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(-c5ccc(OCCCCCCCC)cc5C)c(C)c4)CC3)cc2C)c(C)c1.
What is the InChIKey of bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is NTNQGAJDTZGVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68O6/c1-7-9-11-13-15-17-31-55-43-23-27-47(37(3)33-43)49-29-25-45(35-39(49)5)57-51(53)41-19-21-42(22-20-41)52(54)58-46-26-30-50(40(6)36-46)48-28-24-44(34-38(48)4)56-32-18-16-14-12-10-8-2/h23-30,33-36,41-42H,7-22,31-32H2,1-6H3.
What are the key properties of bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate?
bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 789.11 g/mol, XLogP of 14.05, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 59428989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).