[1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid

C13H31O8PSi — CID 87617922

IUPAC[1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid
SMILESCCC[Si](OCC)(OCC)OC(COCC)(OCC)P(=O)(O)O
InChIInChI=1S/C13H31O8PSi/c1-6-11-23(19-9-4,20-10-5)21-13(18-8-3,12-17-7-2)22(14,15)16/h6-12H2,1-5H3,(H2,14,15,16)
InChIKeyLYVANCMJESDTEB-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.33
Rot. Bonds14

About [1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid

[1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid (PubChem CID 87617922) has the molecular formula C13H31O8PSi and a molecular weight of 374.44 g/mol. Its IUPAC name is [1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid
PubChem CID87617922
Molecular FormulaC13H31O8PSi
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name[1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid
SMILESCCC[Si](OCC)(OCC)OC(COCC)(OCC)P(=O)(O)O
InChIInChI=1S/C13H31O8PSi/c1-6-11-23(19-9-4,20-10-5)21-13(18-8-3,12-17-7-2)22(14,15)16/h6-12H2,1-5H3,(H2,14,15,16)
InChIKeyLYVANCMJESDTEB-UHFFFAOYSA-N
XLogP2.33
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid?
The IUPAC name of [1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid (CID 87617922) is [1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid.
What is the SMILES notation for [1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid?
The canonical SMILES for [1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid is CCC[Si](OCC)(OCC)OC(COCC)(OCC)P(=O)(O)O.
What is the InChIKey of [1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid?
The InChIKey is LYVANCMJESDTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31O8PSi/c1-6-11-23(19-9-4,20-10-5)21-13(18-8-3,12-17-7-2)22(14,15)16/h6-12H2,1-5H3,(H2,14,15,16).
What are the key properties of [1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid?
[1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid has a molecular weight of 374.44 g/mol, XLogP of 2.33, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid is sourced from PubChem (CID 87617922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).