2-[butoxy(methyl)phosphoryl]acetaldehyde

C7H15O3P — CID 13231424

IUPAC2-[butoxy(methyl)phosphoryl]acetaldehyde
SMILESCCCCOP(C)(=O)CC=O
InChIInChI=1S/C7H15O3P/c1-3-4-6-10-11(2,9)7-5-8/h5H,3-4,6-7H2,1-2H3
InChIKeyVTPJKQPWDJOCTG-UHFFFAOYSA-N
MW178.17 g/mol
LogP1.91
Rot. Bonds6

About 2-[butoxy(methyl)phosphoryl]acetaldehyde

2-[butoxy(methyl)phosphoryl]acetaldehyde (PubChem CID 13231424) has the molecular formula C7H15O3P and a molecular weight of 178.17 g/mol. Its IUPAC name is 2-[butoxy(methyl)phosphoryl]acetaldehyde.

Molecular Properties

Compound Name2-[butoxy(methyl)phosphoryl]acetaldehyde
PubChem CID13231424
Molecular FormulaC7H15O3P
Molecular Weight178.17 g/mol
Exact Mass178.08
IUPAC Name2-[butoxy(methyl)phosphoryl]acetaldehyde
SMILESCCCCOP(C)(=O)CC=O
InChIInChI=1S/C7H15O3P/c1-3-4-6-10-11(2,9)7-5-8/h5H,3-4,6-7H2,1-2H3
InChIKeyVTPJKQPWDJOCTG-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[butoxy(methyl)phosphoryl]acetaldehyde?
The IUPAC name of 2-[butoxy(methyl)phosphoryl]acetaldehyde (CID 13231424) is 2-[butoxy(methyl)phosphoryl]acetaldehyde.
What is the SMILES notation for 2-[butoxy(methyl)phosphoryl]acetaldehyde?
The canonical SMILES for 2-[butoxy(methyl)phosphoryl]acetaldehyde is CCCCOP(C)(=O)CC=O.
What is the InChIKey of 2-[butoxy(methyl)phosphoryl]acetaldehyde?
The InChIKey is VTPJKQPWDJOCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O3P/c1-3-4-6-10-11(2,9)7-5-8/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 2-[butoxy(methyl)phosphoryl]acetaldehyde?
2-[butoxy(methyl)phosphoryl]acetaldehyde has a molecular weight of 178.17 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butoxy(methyl)phosphoryl]acetaldehyde is sourced from PubChem (CID 13231424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).