2-methoxybutanedial

C5H8O3 — CID 19607405

IUPAC2-methoxybutanedial
SMILESCOC(C=O)CC=O
InChIInChI=1S/C5H8O3/c1-8-5(4-7)2-3-6/h3-5H,2H2,1H3
InChIKeyALNUSFKRAAYBAT-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.21
Rot. Bonds4

About 2-methoxybutanedial

2-methoxybutanedial (PubChem CID 19607405) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 2-methoxybutanedial.

Molecular Properties

Compound Name2-methoxybutanedial
PubChem CID19607405
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name2-methoxybutanedial
SMILESCOC(C=O)CC=O
InChIInChI=1S/C5H8O3/c1-8-5(4-7)2-3-6/h3-5H,2H2,1H3
InChIKeyALNUSFKRAAYBAT-UHFFFAOYSA-N
XLogP-0.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
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 2-methoxybutanedial?
The IUPAC name of 2-methoxybutanedial (CID 19607405) is 2-methoxybutanedial.
What is the SMILES notation for 2-methoxybutanedial?
The canonical SMILES for 2-methoxybutanedial is COC(C=O)CC=O.
What is the InChIKey of 2-methoxybutanedial?
The InChIKey is ALNUSFKRAAYBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-8-5(4-7)2-3-6/h3-5H,2H2,1H3.
What are the key properties of 2-methoxybutanedial?
2-methoxybutanedial has a molecular weight of 116.12 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybutanedial is sourced from PubChem (CID 19607405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).