2,2-bis(hydroxymethyl)propanedial

C5H8O4 — CID 22595150

IUPAC2,2-bis(hydroxymethyl)propanedial
SMILESO=CC(C=O)(CO)CO
InChIInChI=1S/C5H8O4/c6-1-5(2-7,3-8)4-9/h1-2,8-9H,3-4H2
InChIKeyXGGDGICUKCRIJZ-UHFFFAOYSA-N
MW132.12 g/mol
LogP-1.64
Rot. Bonds4

About 2,2-bis(hydroxymethyl)propanedial

2,2-bis(hydroxymethyl)propanedial (PubChem CID 22595150) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propanedial.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propanedial
PubChem CID22595150
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Name2,2-bis(hydroxymethyl)propanedial
SMILESO=CC(C=O)(CO)CO
InChIInChI=1S/C5H8O4/c6-1-5(2-7,3-8)4-9/h1-2,8-9H,3-4H2
InChIKeyXGGDGICUKCRIJZ-UHFFFAOYSA-N
XLogP-1.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propanedial?
The IUPAC name of 2,2-bis(hydroxymethyl)propanedial (CID 22595150) is 2,2-bis(hydroxymethyl)propanedial.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propanedial?
The canonical SMILES for 2,2-bis(hydroxymethyl)propanedial is O=CC(C=O)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propanedial?
The InChIKey is XGGDGICUKCRIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c6-1-5(2-7,3-8)4-9/h1-2,8-9H,3-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propanedial?
2,2-bis(hydroxymethyl)propanedial has a molecular weight of 132.12 g/mol, XLogP of -1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propanedial is sourced from PubChem (CID 22595150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).