2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid

C7H8O5 — CID 141159888

IUPAC2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OC(=C=O)C(C(=O)O)O1
InChIInChI=1S/C7H8O5/c1-7(2)11-4(3-8)5(12-7)6(9)10/h5H,1-2H3,(H,9,10)
InChIKeyBLCGRWYKIWBGEG-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.06
Rot. Bonds1

About 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid

2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid (PubChem CID 141159888) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid
PubChem CID141159888
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OC(=C=O)C(C(=O)O)O1
InChIInChI=1S/C7H8O5/c1-7(2)11-4(3-8)5(12-7)6(9)10/h5H,1-2H3,(H,9,10)
InChIKeyBLCGRWYKIWBGEG-UHFFFAOYSA-N
XLogP-0.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 49837106
ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate
CID 135038220
lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate
CID 155932139
(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11401027
2,2-Dimethyl-5-vinyl-[1,3]dioxolane-4-carboxylic acid
CID 13550239
(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 126711970
2-(1,3-Dioxol-4-yl)-2-methoxyacetic acid
CID 153916401
2-Methyl-2-prop-1-en-2-yl-1,3-dioxolane-4-carboxylic acid
CID 176138622
(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10964986
4-Ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 75300272
methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 155932140
(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 157534400

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid (CID 141159888) is 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid is CC1(C)OC(=C=O)C(C(=O)O)O1.
What is the InChIKey of 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is BLCGRWYKIWBGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-7(2)11-4(3-8)5(12-7)6(9)10/h5H,1-2H3,(H,9,10).
What are the key properties of 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid?
2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 172.14 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 141159888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).