3-propan-2-ylideneoxolane-2,5-dione

C7H8O3 — CID 12561300

IUPAC3-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1CC(=O)OC1=O
InChIInChI=1S/C7H8O3/c1-4(2)5-3-6(8)10-7(5)9/h3H2,1-2H3
InChIKeyBIPOZVSHXBLJEM-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.80
Rot. Bonds

About 3-propan-2-ylideneoxolane-2,5-dione

3-propan-2-ylideneoxolane-2,5-dione (PubChem CID 12561300) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-propan-2-ylideneoxolane-2,5-dione.

Molecular Properties

Compound Name3-propan-2-ylideneoxolane-2,5-dione
PubChem CID12561300
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1CC(=O)OC1=O
InChIInChI=1S/C7H8O3/c1-4(2)5-3-6(8)10-7(5)9/h3H2,1-2H3
InChIKeyBIPOZVSHXBLJEM-UHFFFAOYSA-N
XLogP0.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 24975321
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CID 71340760
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CID 53790099
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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylideneoxolane-2,5-dione?
The IUPAC name of 3-propan-2-ylideneoxolane-2,5-dione (CID 12561300) is 3-propan-2-ylideneoxolane-2,5-dione.
What is the SMILES notation for 3-propan-2-ylideneoxolane-2,5-dione?
The canonical SMILES for 3-propan-2-ylideneoxolane-2,5-dione is CC(C)=C1CC(=O)OC1=O.
What is the InChIKey of 3-propan-2-ylideneoxolane-2,5-dione?
The InChIKey is BIPOZVSHXBLJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-4(2)5-3-6(8)10-7(5)9/h3H2,1-2H3.
What are the key properties of 3-propan-2-ylideneoxolane-2,5-dione?
3-propan-2-ylideneoxolane-2,5-dione has a molecular weight of 140.14 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylideneoxolane-2,5-dione is sourced from PubChem (CID 12561300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).