4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid

C13H20O5P2 — CID 142199476

IUPAC4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid
SMILESCCCOP(=O)(CPc1ccc(C(=O)O)cc1)OCC
InChIInChI=1S/C13H20O5P2/c1-3-9-18-20(16,17-4-2)10-19-12-7-5-11(6-8-12)13(14)15/h5-8,19H,3-4,9-10H2,1-2H3,(H,14,15)
InChIKeyWHXLDKHVUJKADH-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.30
Rot. Bonds9

About 4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid

4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid (PubChem CID 142199476) has the molecular formula C13H20O5P2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid.

Molecular Properties

Compound Name4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid
PubChem CID142199476
Molecular FormulaC13H20O5P2
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid
SMILESCCCOP(=O)(CPc1ccc(C(=O)O)cc1)OCC
InChIInChI=1S/C13H20O5P2/c1-3-9-18-20(16,17-4-2)10-19-12-7-5-11(6-8-12)13(14)15/h5-8,19H,3-4,9-10H2,1-2H3,(H,14,15)
InChIKeyWHXLDKHVUJKADH-UHFFFAOYSA-N
XLogP3.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid
CID 101037016
4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid
CID 59863354
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
CID 20713084
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid
CID 87175689
4-(2-propoxyacetyl)benzoic acid
CID 57076032
4-diethoxyphosphinothioyloxybenzoic acid
CID 91003120
4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid
CID 138971401
propanoic acid;terephthalic acid
CID 158352815
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
4-pentanoyloxybenzoic acid
CID 22756882
4-(1-propoxyethyl)benzoic acid
CID 14473433

Frequently Asked Questions

What is the IUPAC name of 4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid?
The IUPAC name of 4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid (CID 142199476) is 4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid.
What is the SMILES notation for 4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid?
The canonical SMILES for 4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid is CCCOP(=O)(CPc1ccc(C(=O)O)cc1)OCC.
What is the InChIKey of 4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid?
The InChIKey is WHXLDKHVUJKADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5P2/c1-3-9-18-20(16,17-4-2)10-19-12-7-5-11(6-8-12)13(14)15/h5-8,19H,3-4,9-10H2,1-2H3,(H,14,15).
What are the key properties of 4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid?
4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid has a molecular weight of 318.25 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid is sourced from PubChem (CID 142199476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).