tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate

C48H74O8 — CID 139855031

IUPACtetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
SMILESCCCCC(CC)COC(=O)c1cc(-c2ccccc2)c(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1C(=O)OCC(CC)CCCC
InChIInChI=1S/C48H74O8/c1-9-17-24-35(13-5)31-53-45(49)41-30-40(39-28-22-21-23-29-39)42(46(50)54-32-36(14-6)25-18-10-2)44(48(52)56-34-38(16-8)27-20-12-4)43(41)47(51)55-33-37(15-7)26-19-11-3/h21-23,28-30,35-38H,9-20,24-27,31-34H2,1-8H3
InChIKeyHFMCEXPNFDSMJY-UHFFFAOYSA-N
MW779.11 g/mol
LogP12.85
Rot. Bonds29

About tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate

tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate (PubChem CID 139855031) has the molecular formula C48H74O8 and a molecular weight of 779.11 g/mol. Its IUPAC name is tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
PubChem CID139855031
Molecular FormulaC48H74O8
Molecular Weight779.11 g/mol
Exact Mass778.54
IUPAC Nametetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
SMILESCCCCC(CC)COC(=O)c1cc(-c2ccccc2)c(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1C(=O)OCC(CC)CCCC
InChIInChI=1S/C48H74O8/c1-9-17-24-35(13-5)31-53-45(49)41-30-40(39-28-22-21-23-29-39)42(46(50)54-32-36(14-6)25-18-10-2)44(48(52)56-34-38(16-8)27-20-12-4)43(41)47(51)55-33-37(15-7)26-19-11-3/h21-23,28-30,35-38H,9-20,24-27,31-34H2,1-8H3
InChIKeyHFMCEXPNFDSMJY-UHFFFAOYSA-N
XLogP12.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.11
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855018
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696802
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
tetrakis(14-methylpentadecyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139854982
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate?
The IUPAC name of tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate (CID 139855031) is tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate is CCCCC(CC)COC(=O)c1cc(-c2ccccc2)c(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1C(=O)OCC(CC)CCCC.
What is the InChIKey of tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate?
The InChIKey is HFMCEXPNFDSMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74O8/c1-9-17-24-35(13-5)31-53-45(49)41-30-40(39-28-22-21-23-29-39)42(46(50)54-32-36(14-6)25-18-10-2)44(48(52)56-34-38(16-8)27-20-12-4)43(41)47(51)55-33-37(15-7)26-19-11-3/h21-23,28-30,35-38H,9-20,24-27,31-34H2,1-8H3.
What are the key properties of tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate?
tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate has a molecular weight of 779.11 g/mol, XLogP of 12.85, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 139855031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).