2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid

C6H8O8 — CID 20643318

IUPAC2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid
SMILESO=C(O)C(C(=O)O)=C(COO)COO
InChIInChI=1S/C6H8O8/c7-5(8)4(6(9)10)3(1-13-11)2-14-12/h11-12H,1-2H2,(H,7,8)(H,9,10)
InChIKeyOUQFOEXJHGJDLU-UHFFFAOYSA-N
MW208.12 g/mol
LogP-0.57
Rot. Bonds6

About 2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid

2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid (PubChem CID 20643318) has the molecular formula C6H8O8 and a molecular weight of 208.12 g/mol. Its IUPAC name is 2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid.

Molecular Properties

Compound Name2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid
PubChem CID20643318
Molecular FormulaC6H8O8
Molecular Weight208.12 g/mol
Exact Mass208.02
IUPAC Name2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid
SMILESO=C(O)C(C(=O)O)=C(COO)COO
InChIInChI=1S/C6H8O8/c7-5(8)4(6(9)10)3(1-13-11)2-14-12/h11-12H,1-2H2,(H,7,8)(H,9,10)
InChIKeyOUQFOEXJHGJDLU-UHFFFAOYSA-N
XLogP-0.57
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid?
The IUPAC name of 2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid (CID 20643318) is 2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid.
What is the SMILES notation for 2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid?
The canonical SMILES for 2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid is O=C(O)C(C(=O)O)=C(COO)COO.
What is the InChIKey of 2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid?
The InChIKey is OUQFOEXJHGJDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O8/c7-5(8)4(6(9)10)3(1-13-11)2-14-12/h11-12H,1-2H2,(H,7,8)(H,9,10).
What are the key properties of 2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid?
2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid has a molecular weight of 208.12 g/mol, XLogP of -0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid is sourced from PubChem (CID 20643318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).