2-(dihydroxymethyl)butanal

C5H10O3 — CID 19788903

IUPAC2-(dihydroxymethyl)butanal
SMILESCCC(C=O)C(O)O
InChIInChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h3-5,7-8H,2H2,1H3
InChIKeyMCXYTDHHOJAPGI-UHFFFAOYSA-N
MW118.13 g/mol
LogP-0.48
Rot. Bonds3

About 2-(dihydroxymethyl)butanal

2-(dihydroxymethyl)butanal (PubChem CID 19788903) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 2-(dihydroxymethyl)butanal.

Molecular Properties

Compound Name2-(dihydroxymethyl)butanal
PubChem CID19788903
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name2-(dihydroxymethyl)butanal
SMILESCCC(C=O)C(O)O
InChIInChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h3-5,7-8H,2H2,1H3
InChIKeyMCXYTDHHOJAPGI-UHFFFAOYSA-N
XLogP-0.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 5-0.48
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 2-(dihydroxymethyl)butanal?
The IUPAC name of 2-(dihydroxymethyl)butanal (CID 19788903) is 2-(dihydroxymethyl)butanal.
What is the SMILES notation for 2-(dihydroxymethyl)butanal?
The canonical SMILES for 2-(dihydroxymethyl)butanal is CCC(C=O)C(O)O.
What is the InChIKey of 2-(dihydroxymethyl)butanal?
The InChIKey is MCXYTDHHOJAPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h3-5,7-8H,2H2,1H3.
What are the key properties of 2-(dihydroxymethyl)butanal?
2-(dihydroxymethyl)butanal has a molecular weight of 118.13 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxymethyl)butanal is sourced from PubChem (CID 19788903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).