benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid

C15H16O9 — CID 70253866

IUPACbenzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid
SMILESCC(=O)CCCC(=O)O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H6O6.C6H10O3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;1-5(7)3-2-4-6(8)9/h1-3H,(H,10,11)(H,12,13)(H,14,15);2-4H2,1H3,(H,8,9)
InChIKeyNWLWEENPZBMDBV-UHFFFAOYSA-N
MW340.28 g/mol
LogP1.61
Rot. Bonds7

About benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid

benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid (PubChem CID 70253866) has the molecular formula C15H16O9 and a molecular weight of 340.28 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid
PubChem CID70253866
Molecular FormulaC15H16O9
Molecular Weight340.28 g/mol
Exact Mass340.08
IUPAC Namebenzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid
SMILESCC(=O)CCCC(=O)O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H6O6.C6H10O3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;1-5(7)3-2-4-6(8)9/h1-3H,(H,10,11)(H,12,13)(H,14,15);2-4H2,1H3,(H,8,9)
InChIKeyNWLWEENPZBMDBV-UHFFFAOYSA-N
XLogP1.61
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
CID 68842970
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
CID 175704292
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione
CID 70426447
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid
CID 174787525
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid (CID 70253866) is benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid is CC(=O)CCCC(=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;5-oxohexanoic acid?
The InChIKey is NWLWEENPZBMDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.C6H10O3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;1-5(7)3-2-4-6(8)9/h1-3H,(H,10,11)(H,12,13)(H,14,15);2-4H2,1H3,(H,8,9).
What are the key properties of benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid?
benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid has a molecular weight of 340.28 g/mol, XLogP of 1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid is sourced from PubChem (CID 70253866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).