trihexadecyl benzene-1,3,5-tricarboxylate

C57H102O6 — CID 130473305

IUPACtrihexadecyl benzene-1,3,5-tricarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCCCC)cc(C(=O)OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-55(58)52-49-53(56(59)62-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-54(50-52)57(60)63-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51H,4-48H2,1-3H3
InChIKeyKGVLVPCAQMAURS-UHFFFAOYSA-N
MW883.44 g/mol
LogP18.60
Rot. Bonds48

About trihexadecyl benzene-1,3,5-tricarboxylate

trihexadecyl benzene-1,3,5-tricarboxylate (PubChem CID 130473305) has the molecular formula C57H102O6 and a molecular weight of 883.44 g/mol. Its IUPAC name is trihexadecyl benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametrihexadecyl benzene-1,3,5-tricarboxylate
PubChem CID130473305
Molecular FormulaC57H102O6
Molecular Weight883.44 g/mol
Exact Mass882.77
IUPAC Nametrihexadecyl benzene-1,3,5-tricarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCCCC)cc(C(=O)OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-55(58)52-49-53(56(59)62-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-54(50-52)57(60)63-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51H,4-48H2,1-3H3
InChIKeyKGVLVPCAQMAURS-UHFFFAOYSA-N
XLogP18.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
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

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
decyl 3,5-diaminobenzoate
CID 22501528
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919

Frequently Asked Questions

What is the IUPAC name of trihexadecyl benzene-1,3,5-tricarboxylate?
The IUPAC name of trihexadecyl benzene-1,3,5-tricarboxylate (CID 130473305) is trihexadecyl benzene-1,3,5-tricarboxylate.
What is the SMILES notation for trihexadecyl benzene-1,3,5-tricarboxylate?
The canonical SMILES for trihexadecyl benzene-1,3,5-tricarboxylate is CCCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCCCC)cc(C(=O)OCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of trihexadecyl benzene-1,3,5-tricarboxylate?
The InChIKey is KGVLVPCAQMAURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-55(58)52-49-53(56(59)62-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-54(50-52)57(60)63-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51H,4-48H2,1-3H3.
What are the key properties of trihexadecyl benzene-1,3,5-tricarboxylate?
trihexadecyl benzene-1,3,5-tricarboxylate has a molecular weight of 883.44 g/mol, XLogP of 18.60, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trihexadecyl benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 130473305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).