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2-(Diethylphosphono)hexanoic acid methyl ester

HCID 13653391
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCC(C(=O)OC)P(=O)(OCC)OCC
InChIKey
XLVFHKVVCGIDPN-UHFFFAOYSA-N
Molecular formula
C11H23O5P
Average molar mass
266.27 g/mol

Names & identifiers

Preferred name
2-(Diethylphosphono)hexanoic acid methyl ester
IUPAC
methyl 2-diethoxyphosphorylhexanoate

Names & synonyms

SCHEMBL10451891XLVFHKVVCGIDPN-UHFFFAOYSA-N2-(Diethylphosphono)hexanoic acid methyl ester

Database identifiers

PubChem CID
13653391

Properties

Computed structural properties

XLogP
2
Topological polar surface area
61.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
10
Heavy atoms
17
Formal charge
0
Complexity
257

Related reactions

4 records
New reaction record
HRID 287032 reaction equation
HRID 287032As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 308340 reaction equation
HRID 308340As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 1982192 reaction equation
HRID 1982192As reactantuspto-grants-1986_06
HRID 2119107 reaction equation
HRID 2119107As reactantuspto-grants-1987_07

Compound notes

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