3-prop-2-enoyloxolane-2,5-dione

C7H6O4 — CID 154281249

IUPAC3-prop-2-enoyloxolane-2,5-dione
SMILESC=CC(=O)C1CC(=O)OC1=O
InChIInChI=1S/C7H6O4/c1-2-5(8)4-3-6(9)11-7(4)10/h2,4H,1,3H2
InChIKeyMOGSQDSSYGEPFK-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.17
Rot. Bonds2

About 3-prop-2-enoyloxolane-2,5-dione

3-prop-2-enoyloxolane-2,5-dione (PubChem CID 154281249) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-prop-2-enoyloxolane-2,5-dione.

Molecular Properties

Compound Name3-prop-2-enoyloxolane-2,5-dione
PubChem CID154281249
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name3-prop-2-enoyloxolane-2,5-dione
SMILESC=CC(=O)C1CC(=O)OC1=O
InChIInChI=1S/C7H6O4/c1-2-5(8)4-3-6(9)11-7(4)10/h2,4H,1,3H2
InChIKeyMOGSQDSSYGEPFK-UHFFFAOYSA-N
XLogP-0.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid
CID 87585002
acetyl 2,5-dioxooxolane-3-carboxylate
CID 130182023
(2,6-dioxooxan-3-yl) prop-2-enoate
CID 150861721
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
5-methylidene-2-oxooxolane-3-carboxylic acid
CID 102363919
3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione
CID 53436419
3-hydroxyoxolane-2,5-dione;3-prop-2-enyloxolane-2,5-dione
CID 174972510
3-[(E)-1-(furan-2-yl)prop-1-en-2-yl]oxolane-2,5-dione
CID 178197435
4-methyloxetan-2-one;prop-2-enoic acid
CID 174538914
3-(2,5-dioxooxolan-3-yl)oxybutyl prop-2-enoate
CID 134242126
but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene
CID 174970889

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyloxolane-2,5-dione?
The IUPAC name of 3-prop-2-enoyloxolane-2,5-dione (CID 154281249) is 3-prop-2-enoyloxolane-2,5-dione.
What is the SMILES notation for 3-prop-2-enoyloxolane-2,5-dione?
The canonical SMILES for 3-prop-2-enoyloxolane-2,5-dione is C=CC(=O)C1CC(=O)OC1=O.
What is the InChIKey of 3-prop-2-enoyloxolane-2,5-dione?
The InChIKey is MOGSQDSSYGEPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-2-5(8)4-3-6(9)11-7(4)10/h2,4H,1,3H2.
What are the key properties of 3-prop-2-enoyloxolane-2,5-dione?
3-prop-2-enoyloxolane-2,5-dione has a molecular weight of 154.12 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxolane-2,5-dione is sourced from PubChem (CID 154281249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).