3-but-2-enyl-4-ethylideneoxolane-2,5-dione

C10H12O3 — CID 123358413

IUPAC3-but-2-enyl-4-ethylideneoxolane-2,5-dione
SMILESCC=CCC1C(=O)OC(=O)C1=CC
InChIInChI=1S/C10H12O3/c1-3-5-6-8-7(4-2)9(11)13-10(8)12/h3-5,8H,6H2,1-2H3
InChIKeyFWMICZLGIIJBMY-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.60
Rot. Bonds2

About 3-but-2-enyl-4-ethylideneoxolane-2,5-dione

3-but-2-enyl-4-ethylideneoxolane-2,5-dione (PubChem CID 123358413) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-but-2-enyl-4-ethylideneoxolane-2,5-dione.

Molecular Properties

Compound Name3-but-2-enyl-4-ethylideneoxolane-2,5-dione
PubChem CID123358413
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-but-2-enyl-4-ethylideneoxolane-2,5-dione
SMILESCC=CCC1C(=O)OC(=O)C1=CC
InChIInChI=1S/C10H12O3/c1-3-5-6-8-7(4-2)9(11)13-10(8)12/h3-5,8H,6H2,1-2H3
InChIKeyFWMICZLGIIJBMY-UHFFFAOYSA-N
XLogP1.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
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(3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione
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Dihydrophthalide
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Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-4-ethylideneoxolane-2,5-dione?
The IUPAC name of 3-but-2-enyl-4-ethylideneoxolane-2,5-dione (CID 123358413) is 3-but-2-enyl-4-ethylideneoxolane-2,5-dione.
What is the SMILES notation for 3-but-2-enyl-4-ethylideneoxolane-2,5-dione?
The canonical SMILES for 3-but-2-enyl-4-ethylideneoxolane-2,5-dione is CC=CCC1C(=O)OC(=O)C1=CC.
What is the InChIKey of 3-but-2-enyl-4-ethylideneoxolane-2,5-dione?
The InChIKey is FWMICZLGIIJBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-5-6-8-7(4-2)9(11)13-10(8)12/h3-5,8H,6H2,1-2H3.
What are the key properties of 3-but-2-enyl-4-ethylideneoxolane-2,5-dione?
3-but-2-enyl-4-ethylideneoxolane-2,5-dione has a molecular weight of 180.20 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-4-ethylideneoxolane-2,5-dione is sourced from PubChem (CID 123358413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).