ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate

C11H16O4 — CID 135072840

IUPACethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate
SMILESC=CCCC1(C(=O)OCC)CCOC1=O
InChIInChI=1S/C11H16O4/c1-3-5-6-11(9(12)14-4-2)7-8-15-10(11)13/h3H,1,4-8H2,2H3
InChIKeySAGPCQBMLQATSR-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds5

About ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate

ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate (PubChem CID 135072840) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate
PubChem CID135072840
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate
SMILESC=CCCC1(C(=O)OCC)CCOC1=O
InChIInChI=1S/C11H16O4/c1-3-5-6-11(9(12)14-4-2)7-8-15-10(11)13/h3H,1,4-8H2,2H3
InChIKeySAGPCQBMLQATSR-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate (CID 135072840) is ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate is C=CCCC1(C(=O)OCC)CCOC1=O.
What is the InChIKey of ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate?
The InChIKey is SAGPCQBMLQATSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-5-6-11(9(12)14-4-2)7-8-15-10(11)13/h3H,1,4-8H2,2H3.
What are the key properties of ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate?
ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-but-3-enyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 135072840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).