(2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate

C36H38O9 — CID 89189286

IUPAC(2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)Oc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)CCC4CC)cc3)cc2)cc1
InChIInChI=1S/C36H38O9/c1-5-25-7-6-24(4)22-32(25)45-35(39)29-14-10-27(11-15-29)26-8-12-28(13-9-26)34(38)43-30-16-18-31(19-17-30)44-36(40)42-21-20-41-33(37)23(2)3/h8-19,24-25,32H,2,5-7,20-22H2,1,3-4H3
InChIKeyWDMQAZADOPAZCE-UHFFFAOYSA-N
MW614.69 g/mol
LogP7.58
Rot. Bonds11

About (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate

(2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate (PubChem CID 89189286) has the molecular formula C36H38O9 and a molecular weight of 614.69 g/mol. Its IUPAC name is (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate.

Molecular Properties

Compound Name(2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate
PubChem CID89189286
Molecular FormulaC36H38O9
Molecular Weight614.69 g/mol
Exact Mass614.25
IUPAC Name(2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)Oc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)CCC4CC)cc3)cc2)cc1
InChIInChI=1S/C36H38O9/c1-5-25-7-6-24(4)22-32(25)45-35(39)29-14-10-27(11-15-29)26-8-12-28(13-9-26)34(38)43-30-16-18-31(19-17-30)44-36(40)42-21-20-41-33(37)23(2)3/h8-19,24-25,32H,2,5-7,20-22H2,1,3-4H3
InChIKeyWDMQAZADOPAZCE-UHFFFAOYSA-N
XLogP7.58
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate with MolForge

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Related Compounds

pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
CID 146222715
(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate
CID 101257528
[4-[[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoate
CID 158660610
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
CID 58019613
[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate
CID 58453526
[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 155219793

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate?
The IUPAC name of (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate (CID 89189286) is (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate.
What is the SMILES notation for (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate?
The canonical SMILES for (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate is C=C(C)C(=O)OCCOC(=O)Oc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)CCC4CC)cc3)cc2)cc1.
What is the InChIKey of (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate?
The InChIKey is WDMQAZADOPAZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O9/c1-5-25-7-6-24(4)22-32(25)45-35(39)29-14-10-27(11-15-29)26-8-12-28(13-9-26)34(38)43-30-16-18-31(19-17-30)44-36(40)42-21-20-41-33(37)23(2)3/h8-19,24-25,32H,2,5-7,20-22H2,1,3-4H3.
What are the key properties of (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate?
(2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate has a molecular weight of 614.69 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylcyclohexyl) 4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenoxy]carbonylphenyl]benzoate is sourced from PubChem (CID 89189286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).