2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde

C6H8O4 — CID 174444496

IUPAC2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)OC(=O)C(C=O)O1
InChIInChI=1S/C6H8O4/c1-6(2)9-4(3-7)5(8)10-6/h3-4H,1-2H3
InChIKeyGEJSHIQKVXRQAI-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.14
Rot. Bonds1

About 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde

2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde (PubChem CID 174444496) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde
PubChem CID174444496
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)OC(=O)C(C=O)O1
InChIInChI=1S/C6H8O4/c1-6(2)9-4(3-7)5(8)10-6/h3-4H,1-2H3
InChIKeyGEJSHIQKVXRQAI-UHFFFAOYSA-N
XLogP-0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one
CID 125479499
(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 11229802
(5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 10975778
5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10997358
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793
4,4-dimethyl-1,3-dioxetane-2-carbaldehyde
CID 23218533
5-(2-chloro-4-hydroxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 69452928
(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 89191791
(5R)-5-(2-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 163955242
3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
CID 142275191
5-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54749074
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde (CID 174444496) is 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde is CC1(C)OC(=O)C(C=O)O1.
What is the InChIKey of 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde?
The InChIKey is GEJSHIQKVXRQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-6(2)9-4(3-7)5(8)10-6/h3-4H,1-2H3.
What are the key properties of 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde?
2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde has a molecular weight of 144.13 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 174444496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).