benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid

C19H22O14 — CID 70425971

IUPACbenzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
SMILESO=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H6O6.C6H10O4.C4H6O4/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)
InChIKeyPTEYVPBYOAAFMK-UHFFFAOYSA-N
MW474.37 g/mol
LogP1.43
Rot. Bonds11

About benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid

benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid (PubChem CID 70425971) has the molecular formula C19H22O14 and a molecular weight of 474.37 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
PubChem CID70425971
Molecular FormulaC19H22O14
Molecular Weight474.37 g/mol
Exact Mass474.10
IUPAC Namebenzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
SMILESO=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H6O6.C6H10O4.C4H6O4/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)
InChIKeyPTEYVPBYOAAFMK-UHFFFAOYSA-N
XLogP1.43
TPSA261.10 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 51.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid
CID 70253866
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
CID 68842970
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione
CID 70426447
decanedioic acid;phthalic acid
CID 67564124
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
butanedioic acid;propane-1,3-diol;terephthalic acid
CID 163992644
(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid
CID 174787525

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid (CID 70425971) is benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid is O=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid?
The InChIKey is PTEYVPBYOAAFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.C6H10O4.C4H6O4/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8).
What are the key properties of benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid?
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid has a molecular weight of 474.37 g/mol, XLogP of 1.43, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid is sourced from PubChem (CID 70425971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).