3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid

C9H12O6 — CID 88814351

IUPAC3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid
SMILESC=C(CC)C(=O)O.O=C1CC(O)C(=O)O1
InChIInChI=1S/C5H8O2.C4H4O4/c1-3-4(2)5(6)7;5-2-1-3(6)8-4(2)7/h2-3H2,1H3,(H,6,7);2,5H,1H2
InChIKeyNJMFTFDEGUCQBO-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.14
Rot. Bonds2

About 3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid

3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid (PubChem CID 88814351) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid
PubChem CID88814351
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid
SMILESC=C(CC)C(=O)O.O=C1CC(O)C(=O)O1
InChIInChI=1S/C5H8O2.C4H4O4/c1-3-4(2)5(6)7;5-2-1-3(6)8-4(2)7/h2-3H2,1H3,(H,6,7);2,5H,1H2
InChIKeyNJMFTFDEGUCQBO-UHFFFAOYSA-N
XLogP-0.14
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.14
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 3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid?
The IUPAC name of 3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid (CID 88814351) is 3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid.
What is the SMILES notation for 3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid?
The canonical SMILES for 3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid is C=C(CC)C(=O)O.O=C1CC(O)C(=O)O1.
What is the InChIKey of 3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid?
The InChIKey is NJMFTFDEGUCQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H4O4/c1-3-4(2)5(6)7;5-2-1-3(6)8-4(2)7/h2-3H2,1H3,(H,6,7);2,5H,1H2.
What are the key properties of 3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid?
3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid has a molecular weight of 216.19 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid is sourced from PubChem (CID 88814351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).