diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate

C9H15Cl2O5P — CID 23249261

IUPACdiethyl 2-[bis(chloromethyl)phosphoryl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)P(=O)(CCl)CCl
InChIInChI=1S/C9H15Cl2O5P/c1-3-15-8(12)7(9(13)16-4-2)17(14,5-10)6-11/h7H,3-6H2,1-2H3
InChIKeyLISSOIPTYVOGOC-UHFFFAOYSA-N
MW305.09 g/mol
LogP2.24
Rot. Bonds7

About diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate

diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate (PubChem CID 23249261) has the molecular formula C9H15Cl2O5P and a molecular weight of 305.09 g/mol. Its IUPAC name is diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[bis(chloromethyl)phosphoryl]propanedioate
PubChem CID23249261
Molecular FormulaC9H15Cl2O5P
Molecular Weight305.09 g/mol
Exact Mass304.00
IUPAC Namediethyl 2-[bis(chloromethyl)phosphoryl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)P(=O)(CCl)CCl
InChIInChI=1S/C9H15Cl2O5P/c1-3-15-8(12)7(9(13)16-4-2)17(14,5-10)6-11/h7H,3-6H2,1-2H3
InChIKeyLISSOIPTYVOGOC-UHFFFAOYSA-N
XLogP2.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.09
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate
CID 101037342
ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate
CID 102307111
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate
CID 86612914
diethyl 2,3-difluorobutanedioate
CID 12868425
(dichloromethane);ethyl acetate
CID 173005314
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
diethyl 2-methylpropanedioate;zirconium
CID 174876844

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate?
The IUPAC name of diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate (CID 23249261) is diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate.
What is the SMILES notation for diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate?
The canonical SMILES for diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate is CCOC(=O)C(C(=O)OCC)P(=O)(CCl)CCl.
What is the InChIKey of diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate?
The InChIKey is LISSOIPTYVOGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl2O5P/c1-3-15-8(12)7(9(13)16-4-2)17(14,5-10)6-11/h7H,3-6H2,1-2H3.
What are the key properties of diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate?
diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate has a molecular weight of 305.09 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate is sourced from PubChem (CID 23249261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).