3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal

C15H23O3P — CID 86657312

IUPAC3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal
SMILESCCCCOP(=O)(CC)C(CC=O)c1ccccc1
InChIInChI=1S/C15H23O3P/c1-3-5-13-18-19(17,4-2)15(11-12-16)14-9-7-6-8-10-14/h6-10,12,15H,3-5,11,13H2,1-2H3
InChIKeyBNHVXQQQWSYMLD-UHFFFAOYSA-N
MW282.32 g/mol
LogP4.43
Rot. Bonds9

About 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal

3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal (PubChem CID 86657312) has the molecular formula C15H23O3P and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal.

Molecular Properties

Compound Name3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal
PubChem CID86657312
Molecular FormulaC15H23O3P
Molecular Weight282.32 g/mol
Exact Mass282.14
IUPAC Name3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal
SMILESCCCCOP(=O)(CC)C(CC=O)c1ccccc1
InChIInChI=1S/C15H23O3P/c1-3-5-13-18-19(17,4-2)15(11-12-16)14-9-7-6-8-10-14/h6-10,12,15H,3-5,11,13H2,1-2H3
InChIKeyBNHVXQQQWSYMLD-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 54.43
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'}

Analyze 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-di(propan-2-yloxy)phosphoryl-3-phenylpropanal
CID 74082329
[(1R)-1-diethoxyphosphorylheptyl]benzene
CID 166637247
3-phenylheptanal
CID 10954355
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
benzene;tributyl phosphate
CID 69440959
[butoxy(fluoro)phosphoryl]benzene
CID 23235617
1-phenylpentyl formate
CID 54289292
butoxybenzene;propanal
CID 174367271
dibutoxyphosphorylsulfanylbenzene
CID 12968047
butyl dihydrogen phosphate;methanamine;naphthalene
CID 159050884
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
benzhydryloxy-butoxy-methyl-sulfanylidene-λ5-phosphane
CID 71388341

Frequently Asked Questions

What is the IUPAC name of 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal?
The IUPAC name of 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal (CID 86657312) is 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal.
What is the SMILES notation for 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal?
The canonical SMILES for 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal is CCCCOP(=O)(CC)C(CC=O)c1ccccc1.
What is the InChIKey of 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal?
The InChIKey is BNHVXQQQWSYMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O3P/c1-3-5-13-18-19(17,4-2)15(11-12-16)14-9-7-6-8-10-14/h6-10,12,15H,3-5,11,13H2,1-2H3.
What are the key properties of 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal?
3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal has a molecular weight of 282.32 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butoxy(ethyl)phosphoryl]-3-phenylpropanal is sourced from PubChem (CID 86657312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).