2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid

C13H12O7 — CID 163932450

IUPAC2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid
SMILESC=C1C(=O)OC(=O)/C1=C/C=C(\C)C(=O)OC(C)C(=O)O
InChIInChI=1S/C13H12O7/c1-6(11(16)19-8(3)10(14)15)4-5-9-7(2)12(17)20-13(9)18/h4-5,8H,2H2,1,3H3,(H,14,15)/b6-4+,9-5+
InChIKeyRJVNYHVIJASYBE-REZHQCRGSA-N
MW280.23 g/mol
LogP0.51
Rot. Bonds4

About 2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid

2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid (PubChem CID 163932450) has the molecular formula C13H12O7 and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid
PubChem CID163932450
Molecular FormulaC13H12O7
Molecular Weight280.23 g/mol
Exact Mass280.06
IUPAC Name2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid
SMILESC=C1C(=O)OC(=O)/C1=C/C=C(\C)C(=O)OC(C)C(=O)O
InChIInChI=1S/C13H12O7/c1-6(11(16)19-8(3)10(14)15)4-5-9-7(2)12(17)20-13(9)18/h4-5,8H,2H2,1,3H3,(H,14,15)/b6-4+,9-5+
InChIKeyRJVNYHVIJASYBE-REZHQCRGSA-N
XLogP0.51
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid?
The IUPAC name of 2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid (CID 163932450) is 2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid.
What is the SMILES notation for 2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid?
The canonical SMILES for 2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid is C=C1C(=O)OC(=O)/C1=C/C=C(\C)C(=O)OC(C)C(=O)O.
What is the InChIKey of 2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid?
The InChIKey is RJVNYHVIJASYBE-REZHQCRGSA-N. The full InChI is InChI=1S/C13H12O7/c1-6(11(16)19-8(3)10(14)15)4-5-9-7(2)12(17)20-13(9)18/h4-5,8H,2H2,1,3H3,(H,14,15)/b6-4+,9-5+.
What are the key properties of 2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid?
2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid has a molecular weight of 280.23 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 163932450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).