3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal

C9H16O4 — CID 12641543

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
SMILESCC(C=O)C(O)C1COC(C)(C)O1
InChIInChI=1S/C9H16O4/c1-6(4-10)8(11)7-5-12-9(2,3)13-7/h4,6-8,11H,5H2,1-3H3
InChIKeyKXILDMBXIGLJPA-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.33
Rot. Bonds3

About 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal

3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal (PubChem CID 12641543) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
PubChem CID12641543
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
SMILESCC(C=O)C(O)C1COC(C)(C)O1
InChIInChI=1S/C9H16O4/c1-6(4-10)8(11)7-5-12-9(2,3)13-7/h4,6-8,11H,5H2,1-3H3
InChIKeyKXILDMBXIGLJPA-UHFFFAOYSA-N
XLogP0.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428079
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
acetic acid;1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 71435688
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 10986767
1,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 20700280
(1S,2S)-1,2-bis[(4R)-2-(deuteriomethyl)-2-methyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 57154703
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid
CID 87931342

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal (CID 12641543) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal is CC(C=O)C(O)C1COC(C)(C)O1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal?
The InChIKey is KXILDMBXIGLJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(4-10)8(11)7-5-12-9(2,3)13-7/h4,6-8,11H,5H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal has a molecular weight of 188.22 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal is sourced from PubChem (CID 12641543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).