trihexadecan-8-yl benzene-1,2,4-tricarboxylate

C57H102O6 — CID 66685729

IUPACtrihexadecan-8-yl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)c1ccc(C(=O)OC(CCCCCCC)CCCCCCCC)c(C(=O)OC(CCCCCCC)CCCCCCCC)c1
InChIInChI=1S/C57H102O6/c1-7-13-19-25-31-37-41-50(40-34-28-22-16-10-4)61-55(58)49-46-47-53(56(59)62-51(42-35-29-23-17-11-5)44-38-32-26-20-14-8-2)54(48-49)57(60)63-52(43-36-30-24-18-12-6)45-39-33-27-21-15-9-3/h46-48,50-52H,7-45H2,1-6H3
InChIKeyCDIXWULXJOWYAN-UHFFFAOYSA-N
MW883.44 g/mol
LogP18.60
Rot. Bonds45

About trihexadecan-8-yl benzene-1,2,4-tricarboxylate

trihexadecan-8-yl benzene-1,2,4-tricarboxylate (PubChem CID 66685729) has the molecular formula C57H102O6 and a molecular weight of 883.44 g/mol. Its IUPAC name is trihexadecan-8-yl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrihexadecan-8-yl benzene-1,2,4-tricarboxylate
PubChem CID66685729
Molecular FormulaC57H102O6
Molecular Weight883.44 g/mol
Exact Mass882.77
IUPAC Nametrihexadecan-8-yl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)c1ccc(C(=O)OC(CCCCCCC)CCCCCCCC)c(C(=O)OC(CCCCCCC)CCCCCCCC)c1
InChIInChI=1S/C57H102O6/c1-7-13-19-25-31-37-41-50(40-34-28-22-16-10-4)61-55(58)49-46-47-53(56(59)62-51(42-35-29-23-17-11-5)44-38-32-26-20-14-8-2)54(48-49)57(60)63-52(43-36-30-24-18-12-6)45-39-33-27-21-15-9-3/h46-48,50-52H,7-45H2,1-6H3
InChIKeyCDIXWULXJOWYAN-UHFFFAOYSA-N
XLogP18.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.44
LogP ≤ 518.60
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

2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566
tridecan-5-yl 4-bromobenzoate
CID 603242
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
tridecan-5-yl 3-methylbenzoate
CID 531568
pentadecan-5-yl 3-bromobenzoate
CID 603295
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
tetradecan-5-yl 2,4-difluorobenzoate
CID 91717500

Frequently Asked Questions

What is the IUPAC name of trihexadecan-8-yl benzene-1,2,4-tricarboxylate?
The IUPAC name of trihexadecan-8-yl benzene-1,2,4-tricarboxylate (CID 66685729) is trihexadecan-8-yl benzene-1,2,4-tricarboxylate.
What is the SMILES notation for trihexadecan-8-yl benzene-1,2,4-tricarboxylate?
The canonical SMILES for trihexadecan-8-yl benzene-1,2,4-tricarboxylate is CCCCCCCCC(CCCCCCC)OC(=O)c1ccc(C(=O)OC(CCCCCCC)CCCCCCCC)c(C(=O)OC(CCCCCCC)CCCCCCCC)c1.
What is the InChIKey of trihexadecan-8-yl benzene-1,2,4-tricarboxylate?
The InChIKey is CDIXWULXJOWYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H102O6/c1-7-13-19-25-31-37-41-50(40-34-28-22-16-10-4)61-55(58)49-46-47-53(56(59)62-51(42-35-29-23-17-11-5)44-38-32-26-20-14-8-2)54(48-49)57(60)63-52(43-36-30-24-18-12-6)45-39-33-27-21-15-9-3/h46-48,50-52H,7-45H2,1-6H3.
What are the key properties of trihexadecan-8-yl benzene-1,2,4-tricarboxylate?
trihexadecan-8-yl benzene-1,2,4-tricarboxylate has a molecular weight of 883.44 g/mol, XLogP of 18.60, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trihexadecan-8-yl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 66685729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).