benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)

C13H18O10 — CID 19102454

IUPACbenzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.OCCO.OCCO
InChIInChI=1S/C9H6O6.2C2H6O2/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;2*3-1-2-4/h1-3H,(H,10,11)(H,12,13)(H,14,15);2*3-4H,1-2H2
InChIKeyNMSRRNWLNMYBPT-UHFFFAOYSA-N
MW334.28 g/mol
LogP-1.28
Rot. Bonds5

About benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)

benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol) (PubChem CID 19102454) has the molecular formula C13H18O10 and a molecular weight of 334.28 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol).

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
PubChem CID19102454
Molecular FormulaC13H18O10
Molecular Weight334.28 g/mol
Exact Mass334.09
IUPAC Namebenzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.OCCO.OCCO
InChIInChI=1S/C9H6O6.2C2H6O2/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;2*3-1-2-4/h1-3H,(H,10,11)(H,12,13)(H,14,15);2*3-4H,1-2H2
InChIKeyNMSRRNWLNMYBPT-UHFFFAOYSA-N
XLogP-1.28
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.28
LogP ≤ 5-1.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971
2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid
CID 177290800
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
CID 175704292
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
4-carbonochloridoylphthalic acid
CID 15105982
benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid
CID 70253866
benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid
CID 166709208
CID 159629695
CID 159629695

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol) (CID 19102454) is benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol).
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol) is O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.OCCO.OCCO.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)?
The InChIKey is NMSRRNWLNMYBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.2C2H6O2/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;2*3-1-2-4/h1-3H,(H,10,11)(H,12,13)(H,14,15);2*3-4H,1-2H2.
What are the key properties of benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)?
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol) has a molecular weight of 334.28 g/mol, XLogP of -1.28, 5 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;bis(ethane-1,2-diol) is sourced from PubChem (CID 19102454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).