1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid

C12H12O12 — CID 54043927

IUPAC1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(=CC(=O)OC(C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H12O12/c13-6(14)1-4(10(18)19)2-8(17)24-9(12(22)23)5(11(20)21)3-7(15)16/h2,5,9H,1,3H2,(H,13,14)(H,15,16)(H,18,19)(H,20,21)(H,22,23)
InChIKeyLOFXWSLETCKGCO-UHFFFAOYSA-N
MW348.22 g/mol
LogP-1.36
Rot. Bonds10

About 1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid

1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid (PubChem CID 54043927) has the molecular formula C12H12O12 and a molecular weight of 348.22 g/mol. Its IUPAC name is 1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid
PubChem CID54043927
Molecular FormulaC12H12O12
Molecular Weight348.22 g/mol
Exact Mass348.03
IUPAC Name1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(=CC(=O)OC(C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H12O12/c13-6(14)1-4(10(18)19)2-8(17)24-9(12(22)23)5(11(20)21)3-7(15)16/h2,5,9H,1,3H2,(H,13,14)(H,15,16)(H,18,19)(H,20,21)(H,22,23)
InChIKeyLOFXWSLETCKGCO-UHFFFAOYSA-N
XLogP-1.36
TPSA212.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid (CID 54043927) is 1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid is O=C(O)CC(=CC(=O)OC(C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid?
The InChIKey is LOFXWSLETCKGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O12/c13-6(14)1-4(10(18)19)2-8(17)24-9(12(22)23)5(11(20)21)3-7(15)16/h2,5,9H,1,3H2,(H,13,14)(H,15,16)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid?
1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid has a molecular weight of 348.22 g/mol, XLogP of -1.36, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54043927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).