2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid

C12H16O8 — CID 87751047

IUPAC2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CCC(=O)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O6.C4H6O2/c1-2-3-7(11)14-5(8(12)13)4-6(9)10;1-3(2)4(5)6/h2,5H,1,3-4H2,(H,9,10)(H,12,13);1H2,2H3,(H,5,6)
InChIKeyUZWGVFOOQURMEB-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.68
Rot. Bonds7

About 2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid

2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid (PubChem CID 87751047) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid
PubChem CID87751047
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CCC(=O)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O6.C4H6O2/c1-2-3-7(11)14-5(8(12)13)4-6(9)10;1-3(2)4(5)6/h2,5H,1,3-4H2,(H,9,10)(H,12,13);1H2,2H3,(H,5,6)
InChIKeyUZWGVFOOQURMEB-UHFFFAOYSA-N
XLogP0.68
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid?
The IUPAC name of 2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid (CID 87751047) is 2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CCC(=O)OC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid?
The InChIKey is UZWGVFOOQURMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6.C4H6O2/c1-2-3-7(11)14-5(8(12)13)4-6(9)10;1-3(2)4(5)6/h2,5H,1,3-4H2,(H,9,10)(H,12,13);1H2,2H3,(H,5,6).
What are the key properties of 2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid?
2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 87751047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).