ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate

C9H16ClO6P — CID 13428132

IUPACethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C(\Cl)P(=O)(OCC)OCC
InChIInChI=1S/C9H16ClO6P/c1-4-14-9(12)7(11)8(10)17(13,15-5-2)16-6-3/h11H,4-6H2,1-3H3/b8-7-
InChIKeyIKUJJERLTODEGN-FPLPWBNLSA-N
MW286.65 g/mol
LogP2.78
Rot. Bonds7

About ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate

ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate (PubChem CID 13428132) has the molecular formula C9H16ClO6P and a molecular weight of 286.65 g/mol. Its IUPAC name is ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate
PubChem CID13428132
Molecular FormulaC9H16ClO6P
Molecular Weight286.65 g/mol
Exact Mass286.04
IUPAC Nameethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C(\Cl)P(=O)(OCC)OCC
InChIInChI=1S/C9H16ClO6P/c1-4-14-9(12)7(11)8(10)17(13,15-5-2)16-6-3/h11H,4-6H2,1-3H3/b8-7-
InChIKeyIKUJJERLTODEGN-FPLPWBNLSA-N
XLogP2.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.65
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-chloro-2-diethoxyphosphoryl-1-ethoxyprop-1-ene
CID 23272868
1-chloro-1-diethoxyphosphorylethene
CID 11481045
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
(Z)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 10798622
diethoxyphosphorylcarbonyl(trihydroxy)phosphanium
CID 57080631
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748
CID 159370772
CID 159370772
ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate
CID 134917403
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
(Z)-1,2-dichloro-1-diethoxyphosphorylethene
CID 12525125
ethyl (Z)-2-(diethoxyphosphorylamino)pent-2-enoate
CID 12904293
diethyl oxalate;ethyl acetate
CID 160900883

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate (CID 13428132) is ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate is CCOC(=O)/C(O)=C(\Cl)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate?
The InChIKey is IKUJJERLTODEGN-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H16ClO6P/c1-4-14-9(12)7(11)8(10)17(13,15-5-2)16-6-3/h11H,4-6H2,1-3H3/b8-7-.
What are the key properties of ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate?
ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate has a molecular weight of 286.65 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate is sourced from PubChem (CID 13428132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).