3-hydroxy-2-methoxybutanal

C5H10O3 — CID 57236595

IUPAC3-hydroxy-2-methoxybutanal
SMILESCOC(C=O)C(C)O
InChIInChI=1S/C5H10O3/c1-4(7)5(3-6)8-2/h3-5,7H,1-2H3
InChIKeyXPWYHPQVIWRPIJ-UHFFFAOYSA-N
MW118.13 g/mol
LogP-0.42
Rot. Bonds3

About 3-hydroxy-2-methoxybutanal

3-hydroxy-2-methoxybutanal (PubChem CID 57236595) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 3-hydroxy-2-methoxybutanal.

Molecular Properties

Compound Name3-hydroxy-2-methoxybutanal
PubChem CID57236595
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name3-hydroxy-2-methoxybutanal
SMILESCOC(C=O)C(C)O
InChIInChI=1S/C5H10O3/c1-4(7)5(3-6)8-2/h3-5,7H,1-2H3
InChIKeyXPWYHPQVIWRPIJ-UHFFFAOYSA-N
XLogP-0.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxybutanal?
The IUPAC name of 3-hydroxy-2-methoxybutanal (CID 57236595) is 3-hydroxy-2-methoxybutanal.
What is the SMILES notation for 3-hydroxy-2-methoxybutanal?
The canonical SMILES for 3-hydroxy-2-methoxybutanal is COC(C=O)C(C)O.
What is the InChIKey of 3-hydroxy-2-methoxybutanal?
The InChIKey is XPWYHPQVIWRPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-4(7)5(3-6)8-2/h3-5,7H,1-2H3.
What are the key properties of 3-hydroxy-2-methoxybutanal?
3-hydroxy-2-methoxybutanal has a molecular weight of 118.13 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxybutanal is sourced from PubChem (CID 57236595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).