2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde

C6H8O5 — CID 91378036

IUPAC2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde
SMILESCC1(C(O)C=O)COOC1=O
InChIInChI=1S/C6H8O5/c1-6(4(8)2-7)3-10-11-5(6)9/h2,4,8H,3H2,1H3
InChIKeySSQJHSBHFCWXTR-UHFFFAOYSA-N
MW160.12 g/mol
LogP-0.96
Rot. Bonds2

About 2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde

2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde (PubChem CID 91378036) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde
PubChem CID91378036
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde
SMILESCC1(C(O)C=O)COOC1=O
InChIInChI=1S/C6H8O5/c1-6(4(8)2-7)3-10-11-5(6)9/h2,4,8H,3H2,1H3
InChIKeySSQJHSBHFCWXTR-UHFFFAOYSA-N
XLogP-0.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde?
The IUPAC name of 2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde (CID 91378036) is 2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde.
What is the SMILES notation for 2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde?
The canonical SMILES for 2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde is CC1(C(O)C=O)COOC1=O.
What is the InChIKey of 2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde?
The InChIKey is SSQJHSBHFCWXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-6(4(8)2-7)3-10-11-5(6)9/h2,4,8H,3H2,1H3.
What are the key properties of 2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde?
2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde has a molecular weight of 160.12 g/mol, XLogP of -0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde is sourced from PubChem (CID 91378036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).