bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate

C42H62O8 — CID 163654463

IUPACbis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate
SMILESCCCCCC(C)CCCOC(=O)c1c(C)c(C)cc(C)c1OC(=O)C(=O)Oc1c(C)cc(C)c(C)c1C(=O)OCCCC(C)CCCCC
InChIInChI=1S/C42H62O8/c1-11-13-15-19-27(3)21-17-23-47-39(43)35-33(9)29(5)25-31(7)37(35)49-41(45)42(46)50-38-32(8)26-30(6)34(10)36(38)40(44)48-24-18-22-28(4)20-16-14-12-2/h25-28H,11-24H2,1-10H3
InChIKeyIOYQXQJOLRCDGM-UHFFFAOYSA-N
MW694.95 g/mol
LogP10.35
Rot. Bonds20

About bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate

bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate (PubChem CID 163654463) has the molecular formula C42H62O8 and a molecular weight of 694.95 g/mol. Its IUPAC name is bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate
PubChem CID163654463
Molecular FormulaC42H62O8
Molecular Weight694.95 g/mol
Exact Mass694.44
IUPAC Namebis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate
SMILESCCCCCC(C)CCCOC(=O)c1c(C)c(C)cc(C)c1OC(=O)C(=O)Oc1c(C)cc(C)c(C)c1C(=O)OCCCC(C)CCCCC
InChIInChI=1S/C42H62O8/c1-11-13-15-19-27(3)21-17-23-47-39(43)35-33(9)29(5)25-31(7)37(35)49-41(45)42(46)50-38-32(8)26-30(6)34(10)36(38)40(44)48-24-18-22-28(4)20-16-14-12-2/h25-28H,11-24H2,1-10H3
InChIKeyIOYQXQJOLRCDGM-UHFFFAOYSA-N
XLogP10.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.95
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate
CID 163511296
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
CID 87273097
5-methyldecyl benzoate
CID 100952637
bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 87273550
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
nonyl 4-methyldodecanoate
CID 135391572
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
CID 177246682

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate?
The IUPAC name of bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate (CID 163654463) is bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate is CCCCCC(C)CCCOC(=O)c1c(C)c(C)cc(C)c1OC(=O)C(=O)Oc1c(C)cc(C)c(C)c1C(=O)OCCCC(C)CCCCC.
What is the InChIKey of bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate?
The InChIKey is IOYQXQJOLRCDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O8/c1-11-13-15-19-27(3)21-17-23-47-39(43)35-33(9)29(5)25-31(7)37(35)49-41(45)42(46)50-38-32(8)26-30(6)34(10)36(38)40(44)48-24-18-22-28(4)20-16-14-12-2/h25-28H,11-24H2,1-10H3.
What are the key properties of bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate?
bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate has a molecular weight of 694.95 g/mol, XLogP of 10.35, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate is sourced from PubChem (CID 163654463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).