but-2-enedioic acid;oxolane-2,5-dione

C8H8O7 — CID 160630986

IUPACbut-2-enedioic acid;oxolane-2,5-dione
SMILESO=C(O)C=CC(=O)O.O=C1CCC(=O)O1
InChIInChI=1S/C4H4O4.C4H4O3/c5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3/h1-2H,(H,5,6)(H,7,8);1-2H2
InChIKeyRHXPAKJZPMGZQK-UHFFFAOYSA-N
MW216.14 g/mol
LogP-0.44
Rot. Bonds2

About but-2-enedioic acid;oxolane-2,5-dione

but-2-enedioic acid;oxolane-2,5-dione (PubChem CID 160630986) has the molecular formula C8H8O7 and a molecular weight of 216.14 g/mol. Its IUPAC name is but-2-enedioic acid;oxolane-2,5-dione.

Molecular Properties

Compound Namebut-2-enedioic acid;oxolane-2,5-dione
PubChem CID160630986
Molecular FormulaC8H8O7
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC Namebut-2-enedioic acid;oxolane-2,5-dione
SMILESO=C(O)C=CC(=O)O.O=C1CCC(=O)O1
InChIInChI=1S/C4H4O4.C4H4O3/c5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3/h1-2H,(H,5,6)(H,7,8);1-2H2
InChIKeyRHXPAKJZPMGZQK-UHFFFAOYSA-N
XLogP-0.44
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 but-2-enedioic acid;oxolane-2,5-dione?
The IUPAC name of but-2-enedioic acid;oxolane-2,5-dione (CID 160630986) is but-2-enedioic acid;oxolane-2,5-dione.
What is the SMILES notation for but-2-enedioic acid;oxolane-2,5-dione?
The canonical SMILES for but-2-enedioic acid;oxolane-2,5-dione is O=C(O)C=CC(=O)O.O=C1CCC(=O)O1.
What is the InChIKey of but-2-enedioic acid;oxolane-2,5-dione?
The InChIKey is RHXPAKJZPMGZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.C4H4O3/c5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3/h1-2H,(H,5,6)(H,7,8);1-2H2.
What are the key properties of but-2-enedioic acid;oxolane-2,5-dione?
but-2-enedioic acid;oxolane-2,5-dione has a molecular weight of 216.14 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;oxolane-2,5-dione is sourced from PubChem (CID 160630986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).