2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid

C10H10O10 — CID 54125263

IUPAC2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid
SMILESO=C(O)C=CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H10O10/c11-5(12)1-2-8(17)20-10(9(18)19,3-6(13)14)4-7(15)16/h1-2H,3-4H2,(H,11,12)(H,13,14)(H,15,16)(H,18,19)
InChIKeyNQMWCQMAQVDCGA-UHFFFAOYSA-N
MW290.18 g/mol
LogP-1.06
Rot. Bonds8

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

2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid (PubChem CID 54125263) has the molecular formula C10H10O10 and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid
PubChem CID54125263
Molecular FormulaC10H10O10
Molecular Weight290.18 g/mol
Exact Mass290.03
IUPAC Name2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid
SMILESO=C(O)C=CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H10O10/c11-5(12)1-2-8(17)20-10(9(18)19,3-6(13)14)4-7(15)16/h1-2H,3-4H2,(H,11,12)(H,13,14)(H,15,16)(H,18,19)
InChIKeyNQMWCQMAQVDCGA-UHFFFAOYSA-N
XLogP-1.06
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid (CID 54125263) is 2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid is O=C(O)C=CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid?
The InChIKey is NQMWCQMAQVDCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O10/c11-5(12)1-2-8(17)20-10(9(18)19,3-6(13)14)4-7(15)16/h1-2H,3-4H2,(H,11,12)(H,13,14)(H,15,16)(H,18,19).
What are the key properties of 2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid?
2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid has a molecular weight of 290.18 g/mol, XLogP of -1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxyprop-2-enoyloxy)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54125263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).