tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate

C81H138O9 — CID 139854996

IUPACtetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)c1cc(C(=O)c2ccccc2)c(C(=O)OCCCCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCCCCC(C)C)c1C(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C81H138O9/c1-67(2)56-46-37-29-21-13-9-17-25-33-41-52-62-87-78(83)73-66-72(77(82)71-60-50-45-51-61-71)74(79(84)88-63-53-42-34-26-18-10-14-22-30-38-47-57-68(3)4)76(81(86)90-65-55-44-36-28-20-12-16-24-32-40-49-59-70(7)8)75(73)80(85)89-64-54-43-35-27-19-11-15-23-31-39-48-58-69(5)6/h45,50-51,60-61,66-70H,9-44,46-49,52-59,62-65H2,1-8H3
InChIKeyNXRGRGGLEQCGFU-UHFFFAOYSA-N
MW1255.99 g/mol
LogP24.89
Rot. Bonds62

About tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate

tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate (PubChem CID 139854996) has the molecular formula C81H138O9 and a molecular weight of 1255.99 g/mol. Its IUPAC name is tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate
PubChem CID139854996
Molecular FormulaC81H138O9
Molecular Weight1255.99 g/mol
Exact Mass1255.03
IUPAC Nametetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)c1cc(C(=O)c2ccccc2)c(C(=O)OCCCCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCCCCC(C)C)c1C(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C81H138O9/c1-67(2)56-46-37-29-21-13-9-17-25-33-41-52-62-87-78(83)73-66-72(77(82)71-60-50-45-51-61-71)74(79(84)88-63-53-42-34-26-18-10-14-22-30-38-47-57-68(3)4)76(81(86)90-65-55-44-36-28-20-12-16-24-32-40-49-59-70(7)8)75(73)80(85)89-64-54-43-35-27-19-11-15-23-31-39-48-58-69(5)6/h45,50-51,60-61,66-70H,9-44,46-49,52-59,62-65H2,1-8H3
InChIKeyNXRGRGGLEQCGFU-UHFFFAOYSA-N
XLogP24.89
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds62
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.99
LogP ≤ 524.89
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'}

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Related Compounds

tetrakis(14-methylpentadecyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139854982
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
14-methylpentadecyl benzoate
CID 141181298
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid
CID 57109628
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174325049

Frequently Asked Questions

What is the IUPAC name of tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate?
The IUPAC name of tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate (CID 139854996) is tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate is CC(C)CCCCCCCCCCCCCOC(=O)c1cc(C(=O)c2ccccc2)c(C(=O)OCCCCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCCCCC(C)C)c1C(=O)OCCCCCCCCCCCCCC(C)C.
What is the InChIKey of tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate?
The InChIKey is NXRGRGGLEQCGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H138O9/c1-67(2)56-46-37-29-21-13-9-17-25-33-41-52-62-87-78(83)73-66-72(77(82)71-60-50-45-51-61-71)74(79(84)88-63-53-42-34-26-18-10-14-22-30-38-47-57-68(3)4)76(81(86)90-65-55-44-36-28-20-12-16-24-32-40-49-59-70(7)8)75(73)80(85)89-64-54-43-35-27-19-11-15-23-31-39-48-58-69(5)6/h45,50-51,60-61,66-70H,9-44,46-49,52-59,62-65H2,1-8H3.
What are the key properties of tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate?
tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate has a molecular weight of 1255.99 g/mol, XLogP of 24.89, 62 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 139854996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).