3-[butoxy(methyl)phosphoryl]propanal

C8H17O3P — CID 14693355

IUPAC3-[butoxy(methyl)phosphoryl]propanal
SMILESCCCCOP(C)(=O)CCC=O
InChIInChI=1S/C8H17O3P/c1-3-4-7-11-12(2,10)8-5-6-9/h6H,3-5,7-8H2,1-2H3
InChIKeyOJISGJCHCBJRPI-UHFFFAOYSA-N
MW192.19 g/mol
LogP2.30
Rot. Bonds7

About 3-[butoxy(methyl)phosphoryl]propanal

3-[butoxy(methyl)phosphoryl]propanal (PubChem CID 14693355) has the molecular formula C8H17O3P and a molecular weight of 192.19 g/mol. Its IUPAC name is 3-[butoxy(methyl)phosphoryl]propanal.

Molecular Properties

Compound Name3-[butoxy(methyl)phosphoryl]propanal
PubChem CID14693355
Molecular FormulaC8H17O3P
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Name3-[butoxy(methyl)phosphoryl]propanal
SMILESCCCCOP(C)(=O)CCC=O
InChIInChI=1S/C8H17O3P/c1-3-4-7-11-12(2,10)8-5-6-9/h6H,3-5,7-8H2,1-2H3
InChIKeyOJISGJCHCBJRPI-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 52.30
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 3-[butoxy(methyl)phosphoryl]propanal?
The IUPAC name of 3-[butoxy(methyl)phosphoryl]propanal (CID 14693355) is 3-[butoxy(methyl)phosphoryl]propanal.
What is the SMILES notation for 3-[butoxy(methyl)phosphoryl]propanal?
The canonical SMILES for 3-[butoxy(methyl)phosphoryl]propanal is CCCCOP(C)(=O)CCC=O.
What is the InChIKey of 3-[butoxy(methyl)phosphoryl]propanal?
The InChIKey is OJISGJCHCBJRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3P/c1-3-4-7-11-12(2,10)8-5-6-9/h6H,3-5,7-8H2,1-2H3.
What are the key properties of 3-[butoxy(methyl)phosphoryl]propanal?
3-[butoxy(methyl)phosphoryl]propanal has a molecular weight of 192.19 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butoxy(methyl)phosphoryl]propanal is sourced from PubChem (CID 14693355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).