3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid

C25H28O8 — CID 57109628

IUPAC3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid
SMILESCC(C)CCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)cc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C25H28O8/c1-15(2)10-6-3-4-9-13-33-25(32)21-19(23(28)29)17(16-11-7-5-8-12-16)14-18(22(26)27)20(21)24(30)31/h5,7-8,11-12,14-15H,3-4,6,9-10,13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyZPGXBEWKEZLBRF-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.21
Rot. Bonds12

About 3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid

3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid (PubChem CID 57109628) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid
PubChem CID57109628
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid
SMILESCC(C)CCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)cc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C25H28O8/c1-15(2)10-6-3-4-9-13-33-25(32)21-19(23(28)29)17(16-11-7-5-8-12-16)14-18(22(26)27)20(21)24(30)31/h5,7-8,11-12,14-15H,3-4,6,9-10,13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyZPGXBEWKEZLBRF-UHFFFAOYSA-N
XLogP5.21
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate
CID 139854996
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855018
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
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
14-methylpentadecyl benzoate
CID 141181298
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid?
The IUPAC name of 3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid (CID 57109628) is 3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid is CC(C)CCCCCCOC(=O)c1c(C(=O)O)c(C(=O)O)cc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid?
The InChIKey is ZPGXBEWKEZLBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O8/c1-15(2)10-6-3-4-9-13-33-25(32)21-19(23(28)29)17(16-11-7-5-8-12-16)14-18(22(26)27)20(21)24(30)31/h5,7-8,11-12,14-15H,3-4,6,9-10,13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid?
3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid has a molecular weight of 456.49 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyloctoxycarbonyl)-5-phenylbenzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 57109628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).