4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one

C12H18O5 — CID 141244301

IUPAC4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one
SMILESC=C(OCCOC1C(=O)OCC1(C)C)C(C)=O
InChIInChI=1S/C12H18O5/c1-8(13)9(2)15-5-6-16-10-11(14)17-7-12(10,3)4/h10H,2,5-7H2,1,3-4H3
InChIKeyYAFNFPTZDGGVHF-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.07
Rot. Bonds6

About 4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one

4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one (PubChem CID 141244301) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one
PubChem CID141244301
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one
SMILESC=C(OCCOC1C(=O)OCC1(C)C)C(C)=O
InChIInChI=1S/C12H18O5/c1-8(13)9(2)15-5-6-16-10-11(14)17-7-12(10,3)4/h10H,2,5-7H2,1,3-4H3
InChIKeyYAFNFPTZDGGVHF-UHFFFAOYSA-N
XLogP1.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one?
The IUPAC name of 4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one (CID 141244301) is 4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one?
The canonical SMILES for 4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one is C=C(OCCOC1C(=O)OCC1(C)C)C(C)=O.
What is the InChIKey of 4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one?
The InChIKey is YAFNFPTZDGGVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(13)9(2)15-5-6-16-10-11(14)17-7-12(10,3)4/h10H,2,5-7H2,1,3-4H3.
What are the key properties of 4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one?
4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one has a molecular weight of 242.27 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[2-(3-oxobut-1-en-2-yloxy)ethoxy]oxolan-2-one is sourced from PubChem (CID 141244301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).