2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid

C14H10O12 — CID 174868756

IUPAC2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid
SMILESO=C(O)c1ccc(C(C(=O)O)C(C(=O)O)(C(=O)O)C(=O)O)cc1C(=O)O
InChIInChI=1S/C14H10O12/c15-8(16)5-2-1-4(3-6(5)9(17)18)7(10(19)20)14(11(21)22,12(23)24)13(25)26/h1-3,7H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeySTEXJZVCWMUWBE-UHFFFAOYSA-N
MW370.22 g/mol
LogP-0.51
Rot. Bonds8

About 2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid

2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid (PubChem CID 174868756) has the molecular formula C14H10O12 and a molecular weight of 370.22 g/mol. Its IUPAC name is 2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid.

Molecular Properties

Compound Name2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid
PubChem CID174868756
Molecular FormulaC14H10O12
Molecular Weight370.22 g/mol
Exact Mass370.02
IUPAC Name2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid
SMILESO=C(O)c1ccc(C(C(=O)O)C(C(=O)O)(C(=O)O)C(=O)O)cc1C(=O)O
InChIInChI=1S/C14H10O12/c15-8(16)5-2-1-4(3-6(5)9(17)18)7(10(19)20)14(11(21)22,12(23)24)13(25)26/h1-3,7H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeySTEXJZVCWMUWBE-UHFFFAOYSA-N
XLogP-0.51
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-phenylethane-1,1,1,2-tetracarboxylic acid
CID 69124313
4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid
CID 134587594
4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid
CID 22214445
4-(2,6-dimethylheptan-4-yl)phthalic acid
CID 175002799
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
CID 22709094
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
2-iodo-4-propan-2-ylbenzoic acid
CID 131312155

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid?
The IUPAC name of 2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid (CID 174868756) is 2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid.
What is the SMILES notation for 2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid?
The canonical SMILES for 2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid is O=C(O)c1ccc(C(C(=O)O)C(C(=O)O)(C(=O)O)C(=O)O)cc1C(=O)O.
What is the InChIKey of 2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid?
The InChIKey is STEXJZVCWMUWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O12/c15-8(16)5-2-1-4(3-6(5)9(17)18)7(10(19)20)14(11(21)22,12(23)24)13(25)26/h1-3,7H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid?
2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid has a molecular weight of 370.22 g/mol, XLogP of -0.51, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid is sourced from PubChem (CID 174868756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).