3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one

C11H16O4 — CID 141243875

IUPAC3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one
SMILESC=C(OC1(C)C(=O)OCC1(C)C)C(C)=O
InChIInChI=1S/C11H16O4/c1-7(12)8(2)15-11(5)9(13)14-6-10(11,3)4/h2,6H2,1,3-5H3
InChIKeyXHOHHDSEJYNKLF-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds3

About 3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one

3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one (PubChem CID 141243875) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one.

Molecular Properties

Compound Name3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one
PubChem CID141243875
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one
SMILESC=C(OC1(C)C(=O)OCC1(C)C)C(C)=O
InChIInChI=1S/C11H16O4/c1-7(12)8(2)15-11(5)9(13)14-6-10(11,3)4/h2,6H2,1,3-5H3
InChIKeyXHOHHDSEJYNKLF-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one?
The IUPAC name of 3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one (CID 141243875) is 3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one.
What is the SMILES notation for 3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one?
The canonical SMILES for 3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one is C=C(OC1(C)C(=O)OCC1(C)C)C(C)=O.
What is the InChIKey of 3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one?
The InChIKey is XHOHHDSEJYNKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)8(2)15-11(5)9(13)14-6-10(11,3)4/h2,6H2,1,3-5H3.
What are the key properties of 3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one?
3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one is sourced from PubChem (CID 141243875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).