4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid

C12H10O10 — CID 123873468

IUPAC4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OC(=O)CCC(=O)OC(=O)C=CC(=O)O
InChIInChI=1S/C12H10O10/c13-7(14)1-3-9(17)21-11(19)5-6-12(20)22-10(18)4-2-8(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKeyBLJSBKFESCUIPI-UHFFFAOYSA-N
MW314.20 g/mol
LogP-0.81
Rot. Bonds7

About 4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid

4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid (PubChem CID 123873468) has the molecular formula C12H10O10 and a molecular weight of 314.20 g/mol. Its IUPAC name is 4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
PubChem CID123873468
Molecular FormulaC12H10O10
Molecular Weight314.20 g/mol
Exact Mass314.03
IUPAC Name4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OC(=O)CCC(=O)OC(=O)C=CC(=O)O
InChIInChI=1S/C12H10O10/c13-7(14)1-3-9(17)21-11(19)5-6-12(20)22-10(18)4-2-8(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKeyBLJSBKFESCUIPI-UHFFFAOYSA-N
XLogP-0.81
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid (CID 123873468) is 4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OC(=O)CCC(=O)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid?
The InChIKey is BLJSBKFESCUIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O10/c13-7(14)1-3-9(17)21-11(19)5-6-12(20)22-10(18)4-2-8(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid?
4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid has a molecular weight of 314.20 g/mol, XLogP of -0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 123873468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).