2-butoxy-3-hydroxypropanal

C7H14O3 — CID 123351284

IUPAC2-butoxy-3-hydroxypropanal
SMILESCCCCOC(C=O)CO
InChIInChI=1S/C7H14O3/c1-2-3-4-10-7(5-8)6-9/h5,7,9H,2-4,6H2,1H3
InChIKeyHVKDJRJLLOORBX-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.36
Rot. Bonds6

About 2-butoxy-3-hydroxypropanal

2-butoxy-3-hydroxypropanal (PubChem CID 123351284) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-butoxy-3-hydroxypropanal.

Molecular Properties

Compound Name2-butoxy-3-hydroxypropanal
PubChem CID123351284
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name2-butoxy-3-hydroxypropanal
SMILESCCCCOC(C=O)CO
InChIInChI=1S/C7H14O3/c1-2-3-4-10-7(5-8)6-9/h5,7,9H,2-4,6H2,1H3
InChIKeyHVKDJRJLLOORBX-UHFFFAOYSA-N
XLogP0.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-hydroxypropanal?
The IUPAC name of 2-butoxy-3-hydroxypropanal (CID 123351284) is 2-butoxy-3-hydroxypropanal.
What is the SMILES notation for 2-butoxy-3-hydroxypropanal?
The canonical SMILES for 2-butoxy-3-hydroxypropanal is CCCCOC(C=O)CO.
What is the InChIKey of 2-butoxy-3-hydroxypropanal?
The InChIKey is HVKDJRJLLOORBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-2-3-4-10-7(5-8)6-9/h5,7,9H,2-4,6H2,1H3.
What are the key properties of 2-butoxy-3-hydroxypropanal?
2-butoxy-3-hydroxypropanal has a molecular weight of 146.19 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-hydroxypropanal is sourced from PubChem (CID 123351284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).