2-hydroxy-2-(2H-pyran-4-yl)butanal

C9H12O3 — CID 54483887

IUPAC2-hydroxy-2-(2H-pyran-4-yl)butanal
SMILESCCC(O)(C=O)C1=CCOC=C1
InChIInChI=1S/C9H12O3/c1-2-9(11,7-10)8-3-5-12-6-4-8/h3-5,7,11H,2,6H2,1H3
InChIKeyXQXWNVNMJYIYFJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.80
Rot. Bonds3

About 2-hydroxy-2-(2H-pyran-4-yl)butanal

2-hydroxy-2-(2H-pyran-4-yl)butanal (PubChem CID 54483887) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-hydroxy-2-(2H-pyran-4-yl)butanal.

Molecular Properties

Compound Name2-hydroxy-2-(2H-pyran-4-yl)butanal
PubChem CID54483887
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-hydroxy-2-(2H-pyran-4-yl)butanal
SMILESCCC(O)(C=O)C1=CCOC=C1
InChIInChI=1S/C9H12O3/c1-2-9(11,7-10)8-3-5-12-6-4-8/h3-5,7,11H,2,6H2,1H3
InChIKeyXQXWNVNMJYIYFJ-UHFFFAOYSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.80
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 2-hydroxy-2-(2H-pyran-4-yl)butanal?
The IUPAC name of 2-hydroxy-2-(2H-pyran-4-yl)butanal (CID 54483887) is 2-hydroxy-2-(2H-pyran-4-yl)butanal.
What is the SMILES notation for 2-hydroxy-2-(2H-pyran-4-yl)butanal?
The canonical SMILES for 2-hydroxy-2-(2H-pyran-4-yl)butanal is CCC(O)(C=O)C1=CCOC=C1.
What is the InChIKey of 2-hydroxy-2-(2H-pyran-4-yl)butanal?
The InChIKey is XQXWNVNMJYIYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-9(11,7-10)8-3-5-12-6-4-8/h3-5,7,11H,2,6H2,1H3.
What are the key properties of 2-hydroxy-2-(2H-pyran-4-yl)butanal?
2-hydroxy-2-(2H-pyran-4-yl)butanal has a molecular weight of 168.19 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2H-pyran-4-yl)butanal is sourced from PubChem (CID 54483887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).