3,3-dihydroxy-2-methylpropanal

C4H8O3 — CID 54294612

IUPAC3,3-dihydroxy-2-methylpropanal
SMILESCC(C=O)C(O)O
InChIInChI=1S/C4H8O3/c1-3(2-5)4(6)7/h2-4,6-7H,1H3
InChIKeyRZXLMQHLJQZPGC-UHFFFAOYSA-N
MW104.10 g/mol
LogP-0.87
Rot. Bonds2

About 3,3-dihydroxy-2-methylpropanal

3,3-dihydroxy-2-methylpropanal (PubChem CID 54294612) has the molecular formula C4H8O3 and a molecular weight of 104.10 g/mol. Its IUPAC name is 3,3-dihydroxy-2-methylpropanal.

Molecular Properties

Compound Name3,3-dihydroxy-2-methylpropanal
PubChem CID54294612
Molecular FormulaC4H8O3
Molecular Weight104.10 g/mol
Exact Mass104.05
IUPAC Name3,3-dihydroxy-2-methylpropanal
SMILESCC(C=O)C(O)O
InChIInChI=1S/C4H8O3/c1-3(2-5)4(6)7/h2-4,6-7H,1H3
InChIKeyRZXLMQHLJQZPGC-UHFFFAOYSA-N
XLogP-0.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.10
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-2-methylpropanal?
The IUPAC name of 3,3-dihydroxy-2-methylpropanal (CID 54294612) is 3,3-dihydroxy-2-methylpropanal.
What is the SMILES notation for 3,3-dihydroxy-2-methylpropanal?
The canonical SMILES for 3,3-dihydroxy-2-methylpropanal is CC(C=O)C(O)O.
What is the InChIKey of 3,3-dihydroxy-2-methylpropanal?
The InChIKey is RZXLMQHLJQZPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h2-4,6-7H,1H3.
What are the key properties of 3,3-dihydroxy-2-methylpropanal?
3,3-dihydroxy-2-methylpropanal has a molecular weight of 104.10 g/mol, XLogP of -0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-2-methylpropanal is sourced from PubChem (CID 54294612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).