4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one

C8H8O3 — CID 134919523

IUPAC4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one
SMILESCC1(C)COC(=O)C1=C=C=O
InChIInChI=1S/C8H8O3/c1-8(2)5-11-7(10)6(8)3-4-9/h5H2,1-2H3
InChIKeyYTLOXEFHBLJOCA-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.48
Rot. Bonds

About 4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one

4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one (PubChem CID 134919523) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one
PubChem CID134919523
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one
SMILESCC1(C)COC(=O)C1=C=C=O
InChIInChI=1S/C8H8O3/c1-8(2)5-11-7(10)6(8)3-4-9/h5H2,1-2H3
InChIKeyYTLOXEFHBLJOCA-UHFFFAOYSA-N
XLogP0.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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-oxoethenylidene)oxolan-2-one?
The IUPAC name of 4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one (CID 134919523) is 4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one?
The canonical SMILES for 4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one is CC1(C)COC(=O)C1=C=C=O.
What is the InChIKey of 4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one?
The InChIKey is YTLOXEFHBLJOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-8(2)5-11-7(10)6(8)3-4-9/h5H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one?
4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one has a molecular weight of 152.15 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(2-oxoethenylidene)oxolan-2-one is sourced from PubChem (CID 134919523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).