2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde

C8H12O4 — CID 54550203

IUPAC2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)OCC(C=O)(CC=O)O1
InChIInChI=1S/C8H12O4/c1-7(2)11-6-8(5-10,12-7)3-4-9/h4-5H,3,6H2,1-2H3
InChIKeyZJIYCCLAPGUXNV-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.30
Rot. Bonds3

About 2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde

2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde (PubChem CID 54550203) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde
PubChem CID54550203
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)OCC(C=O)(CC=O)O1
InChIInChI=1S/C8H12O4/c1-7(2)11-6-8(5-10,12-7)3-4-9/h4-5H,3,6H2,1-2H3
InChIKeyZJIYCCLAPGUXNV-UHFFFAOYSA-N
XLogP0.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11194788
(R)-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetaldehyde
CID 24864236
(R)-2,2,5,5-Tetramethyl-1,3-dioxolane-4-carbaldehyde
CID 13227510
2,2,5,5-Tetramethyl-1,3-dioxolane-4-carbaldehyde
CID 13227509
2-(2,2,4-Trimethyl-1,3-dioxolan-4-yl)acetaldehyde
CID 14701656
2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetaldehyde
CID 22627801
3,5-Dimethoxyoxolane-3-carbaldehyde
CID 23294704
(S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-YL)acetaldehyde
CID 53668084
[(4S)-2,2,4-Trimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 53704870
4-(2-Oxoethyl)-1,3-dioxolane-4-carbaldehyde
CID 53929879
(4S)-2,2,5,5-tetramethyl-1,3-dioxolane-4-carbaldehyde
CID 54472729
2-[[(4S,5S)-5-formyl-2-methyl-2-ethyl-1,3-dioxolan-4-yl]methoxy]ethanoic acid, t-butyl ester
CID 86612453

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde (CID 54550203) is 2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde is CC1(C)OCC(C=O)(CC=O)O1.
What is the InChIKey of 2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde?
The InChIKey is ZJIYCCLAPGUXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(2)11-6-8(5-10,12-7)3-4-9/h4-5H,3,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde?
2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde has a molecular weight of 172.18 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 54550203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).