tris(9-methyldecyl) benzene-1,2,4-tricarboxylate

C42H72O6 — CID 90907067

IUPACtris(9-methyldecyl) benzene-1,2,4-tricarboxylate
SMILESCC(C)CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCC(C)C)c1
InChIInChI=1S/C42H72O6/c1-34(2)25-19-13-7-10-16-22-30-46-40(43)37-28-29-38(41(44)47-31-23-17-11-8-14-20-26-35(3)4)39(33-37)42(45)48-32-24-18-12-9-15-21-27-36(5)6/h28-29,33-36H,7-27,30-32H2,1-6H3
InChIKeyLUBWGEZAAWXBMZ-UHFFFAOYSA-N
MW673.03 g/mol
LogP12.32
Rot. Bonds30

About tris(9-methyldecyl) benzene-1,2,4-tricarboxylate

tris(9-methyldecyl) benzene-1,2,4-tricarboxylate (PubChem CID 90907067) has the molecular formula C42H72O6 and a molecular weight of 673.03 g/mol. Its IUPAC name is tris(9-methyldecyl) benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(9-methyldecyl) benzene-1,2,4-tricarboxylate
PubChem CID90907067
Molecular FormulaC42H72O6
Molecular Weight673.03 g/mol
Exact Mass672.53
IUPAC Nametris(9-methyldecyl) benzene-1,2,4-tricarboxylate
SMILESCC(C)CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCC(C)C)c1
InChIInChI=1S/C42H72O6/c1-34(2)25-19-13-7-10-16-22-30-46-40(43)37-28-29-38(41(44)47-31-23-17-11-8-14-20-26-35(3)4)39(33-37)42(45)48-32-24-18-12-9-15-21-27-36(5)6/h28-29,33-36H,7-27,30-32H2,1-6H3
InChIKeyLUBWGEZAAWXBMZ-UHFFFAOYSA-N
XLogP12.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.03
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
CID 23502171
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
CID 174368039
14-methylpentadecyl benzoate
CID 141181298

Frequently Asked Questions

What is the IUPAC name of tris(9-methyldecyl) benzene-1,2,4-tricarboxylate?
The IUPAC name of tris(9-methyldecyl) benzene-1,2,4-tricarboxylate (CID 90907067) is tris(9-methyldecyl) benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tris(9-methyldecyl) benzene-1,2,4-tricarboxylate?
The canonical SMILES for tris(9-methyldecyl) benzene-1,2,4-tricarboxylate is CC(C)CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCC(C)C)c1.
What is the InChIKey of tris(9-methyldecyl) benzene-1,2,4-tricarboxylate?
The InChIKey is LUBWGEZAAWXBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72O6/c1-34(2)25-19-13-7-10-16-22-30-46-40(43)37-28-29-38(41(44)47-31-23-17-11-8-14-20-26-35(3)4)39(33-37)42(45)48-32-24-18-12-9-15-21-27-36(5)6/h28-29,33-36H,7-27,30-32H2,1-6H3.
What are the key properties of tris(9-methyldecyl) benzene-1,2,4-tricarboxylate?
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate has a molecular weight of 673.03 g/mol, XLogP of 12.32, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(9-methyldecyl) benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 90907067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).