2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one

C6H6O4 — CID 14022861

IUPAC2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)C(=C=O)O1
InChIInChI=1S/C6H6O4/c1-6(2)9-4(3-7)5(8)10-6/h1-2H3
InChIKeyUSSCKUULYKMJER-UHFFFAOYSA-N
MW142.11 g/mol
LogP0.01
Rot. Bonds

About 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one

2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one (PubChem CID 14022861) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one
PubChem CID14022861
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)C(=C=O)O1
InChIInChI=1S/C6H6O4/c1-6(2)9-4(3-7)5(8)10-6/h1-2H3
InChIKeyUSSCKUULYKMJER-UHFFFAOYSA-N
XLogP0.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione
CID 101415621
2,2,5,6-tetramethyl-1,3-dioxin-4-one
CID 537695
5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2751156
5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one
CID 11790830
2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
CID 11367066
1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione
CID 70869397
5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
CID 102339797
2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
CID 71405296
5-[(2E)-2-hydrazinylideneethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 146432675
2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one
CID 15001690
5-(2-fluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54708039

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one?
The IUPAC name of 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one (CID 14022861) is 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one.
What is the SMILES notation for 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one?
The canonical SMILES for 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one is CC1(C)OC(=O)C(=C=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one?
The InChIKey is USSCKUULYKMJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-6(2)9-4(3-7)5(8)10-6/h1-2H3.
What are the key properties of 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one?
2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one has a molecular weight of 142.11 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one is sourced from PubChem (CID 14022861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).