5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione

C12H16O3 — CID 102586945

IUPAC5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione
SMILESC=CCC1(CC=C)C(=O)OC(CC)C1=O
InChIInChI=1S/C12H16O3/c1-4-7-12(8-5-2)10(13)9(6-3)15-11(12)14/h4-5,9H,1-2,6-8H2,3H3
InChIKeyRQWKWLYGCYGWGJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds5

About 5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione

5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione (PubChem CID 102586945) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione.

Molecular Properties

Compound Name5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione
PubChem CID102586945
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione
SMILESC=CCC1(CC=C)C(=O)OC(CC)C1=O
InChIInChI=1S/C12H16O3/c1-4-7-12(8-5-2)10(13)9(6-3)15-11(12)14/h4-5,9H,1-2,6-8H2,3H3
InChIKeyRQWKWLYGCYGWGJ-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione?
The IUPAC name of 5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione (CID 102586945) is 5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione.
What is the SMILES notation for 5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione?
The canonical SMILES for 5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione is C=CCC1(CC=C)C(=O)OC(CC)C1=O.
What is the InChIKey of 5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione?
The InChIKey is RQWKWLYGCYGWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-7-12(8-5-2)10(13)9(6-3)15-11(12)14/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of 5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione?
5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione has a molecular weight of 208.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione is sourced from PubChem (CID 102586945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).