2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid

C14H16O16 — CID 87673209

About 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid

2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid (PubChem CID 87673209) has the molecular formula C14H16O16 and a molecular weight of 440.27 g/mol. Its IUPAC name is 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
• PubChem CID: 87673209
• Molecular Formula: C14H16O16
• Molecular Weight: 440.27 g/mol
• Exact Mass: 440.04
• IUPAC Name: 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
• SMILES: O=C(O)/C=C\C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C10H10O10.C4H6O6/c11-5(12)1-2-7(15)20-8(16)4-10(19,9(17)18)3-6(13)14;5-1(3(7)8)2(6)4(9)10/h1-2,19H,3-4H2,(H,11,12)(H,13,14)(H,17,18);1-2,5-6H,(H,7,8)(H,9,10)/b2-1-
• InChIKey: OIEQOZAYJYSXMI-ODZAUARKSA-N
• XLogP: -3.75
• TPSA: 290.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	440.27
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid (CID 87673209) is 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid is O=C(O)/C=C\C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid?

The InChIKey is OIEQOZAYJYSXMI-ODZAUARKSA-N. The full InChI is InChI=1S/C10H10O10.C4H6O6/c11-5(12)1-2-7(15)20-8(16)4-10(19,9(17)18)3-6(13)14;5-1(3(7)8)2(6)4(9)10/h1-2,19H,3-4H2,(H,11,12)(H,13,14)(H,17,18);1-2,5-6H,(H,7,8)(H,9,10)/b2-1-;.

What are the key properties of 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid?

2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid has a molecular weight of 440.27 g/mol, XLogP of -3.75, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 87673209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).