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

C14H16O9 — CID 159017854

IUPACbenzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
SMILESO=C(O)CCCCO.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H6O6.C5H10O3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;6-4-2-1-3-5(7)8/h1-3H,(H,10,11)(H,12,13)(H,14,15);6H,1-4H2,(H,7,8)
InChIKeyJTHWCHXETDTRIP-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.01
Rot. Bonds7

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

benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid (PubChem CID 159017854) has the molecular formula C14H16O9 and a molecular weight of 328.27 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
PubChem CID159017854
Molecular FormulaC14H16O9
Molecular Weight328.27 g/mol
Exact Mass328.08
IUPAC Namebenzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
SMILESO=C(O)CCCCO.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H6O6.C5H10O3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;6-4-2-1-3-5(7)8/h1-3H,(H,10,11)(H,12,13)(H,14,15);6H,1-4H2,(H,7,8)
InChIKeyJTHWCHXETDTRIP-UHFFFAOYSA-N
XLogP1.01
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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;butanedioic acid;hexanedioic acid
CID 70425971
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid
CID 70253866
benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol
CID 67386946
benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
CID 175704292
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
butanedioic acid;propane-1,3-diol;terephthalic acid
CID 163992644
benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid
CID 175322023
4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
CID 68842970
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid (CID 159017854) is benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid is O=C(O)CCCCO.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid?
The InChIKey is JTHWCHXETDTRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.C5H10O3/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;6-4-2-1-3-5(7)8/h1-3H,(H,10,11)(H,12,13)(H,14,15);6H,1-4H2,(H,7,8).
What are the key properties of benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid?
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid has a molecular weight of 328.27 g/mol, XLogP of 1.01, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid is sourced from PubChem (CID 159017854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).