[(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate

C10H18Cl3O5P — CID 6446857

IUPAC[(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(/C=C/OCCCl)C(Cl)Cl
InChIInChI=1S/C10H18Cl3O5P/c1-3-16-19(14,17-4-2)18-9(10(12)13)5-7-15-8-6-11/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+
InChIKeyUDNDYKFSDVWPDW-FNORWQNLSA-N
MW355.58 g/mol
LogP4.13
Rot. Bonds11

About [(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate

[(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate (PubChem CID 6446857) has the molecular formula C10H18Cl3O5P and a molecular weight of 355.58 g/mol. Its IUPAC name is [(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate
PubChem CID6446857
Molecular FormulaC10H18Cl3O5P
Molecular Weight355.58 g/mol
Exact Mass354.00
IUPAC Name[(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(/C=C/OCCCl)C(Cl)Cl
InChIInChI=1S/C10H18Cl3O5P/c1-3-16-19(14,17-4-2)18-9(10(12)13)5-7-15-8-6-11/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+
InChIKeyUDNDYKFSDVWPDW-FNORWQNLSA-N
XLogP4.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[diethoxyphosphoryloxy(fluoro)methyl] diethyl phosphate
CID 172720622
1-chloro-2-[2-(2-chloroethoxy)ethenoxy]ethane
CID 150577918
(1,2-dibromo-2,2-dichloroethyl) diethyl phosphate
CID 21398776
diethyl 1-fluoropropyl phosphate
CID 174844382
(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) diethyl phosphate
CID 13026280
1-chloro-2-[2-chloroethoxy(diethoxymethyl)phosphoryl]oxyethane
CID 131851562
2-chloro-N-diethoxyphosphorylethanamine
CID 11127656
2-chloroethyl 1-chloropentyl hydrogen phosphate
CID 174571332
2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane
CID 134893812
triethyl phosphate;bis(trimethylsilane)
CID 175760856
hexadecakis(oxygen(2-));rhenium;thorium(4+);tetrakis(triethyl phosphate)
CID 139152951
sulfur trioxide;triethyl phosphate
CID 86745268

Frequently Asked Questions

What is the IUPAC name of [(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate?
The IUPAC name of [(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate (CID 6446857) is [(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate.
What is the SMILES notation for [(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate?
The canonical SMILES for [(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate is CCOP(=O)(OCC)OC(/C=C/OCCCl)C(Cl)Cl.
What is the InChIKey of [(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate?
The InChIKey is UDNDYKFSDVWPDW-FNORWQNLSA-N. The full InChI is InChI=1S/C10H18Cl3O5P/c1-3-16-19(14,17-4-2)18-9(10(12)13)5-7-15-8-6-11/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+.
What are the key properties of [(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate?
[(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate has a molecular weight of 355.58 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1-dichloro-4-(2-chloroethoxy)but-3-en-2-yl] diethyl phosphate is sourced from PubChem (CID 6446857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).