[(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate

C9H15Cl2O5P — CID 7241710

IUPAC[(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C/C=C(Cl)Cl)OC
InChIInChI=1S/C9H15Cl2O5P/c1-4-14-17(12,15-5-2)16-9(13-3)7-6-8(10)11/h6-7H,4-5H2,1-3H3/b9-7+
InChIKeyQHFALAPIMQKAFG-VQHVLOKHSA-N
MW305.09 g/mol
LogP3.99
Rot. Bonds8

About [(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate

[(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate (PubChem CID 7241710) has the molecular formula C9H15Cl2O5P and a molecular weight of 305.09 g/mol. Its IUPAC name is [(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate.

Molecular Properties

Compound Name[(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate
PubChem CID7241710
Molecular FormulaC9H15Cl2O5P
Molecular Weight305.09 g/mol
Exact Mass304.00
IUPAC Name[(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C/C=C(Cl)Cl)OC
InChIInChI=1S/C9H15Cl2O5P/c1-4-14-17(12,15-5-2)16-9(13-3)7-6-8(10)11/h6-7H,4-5H2,1-3H3/b9-7+
InChIKeyQHFALAPIMQKAFG-VQHVLOKHSA-N
XLogP3.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.09
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
[2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate
CID 54308055
ethyl dihydrogen phosphate;methyl prop-2-enoate
CID 158276127
ethyl dihydrogen phosphate;trimethyl phosphate
CID 160912301
diethoxyphosphoryl 2,2-dimethylpropanoate
CID 131858368
[(E)-2-diethoxyphosphoryloxyprop-1-enyl] acetate
CID 23269188
acetic acid;triethyl phosphate
CID 161446956
ethyl dihydrogen phosphate;N-methylmethanamine
CID 88518083
(Z)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 10798622
ethyl 3-diethoxyphosphoryloxybut-2-enoate
CID 21883
triethyl phosphate;bis(trimethylsilane)
CID 175760856
alumane;tris(ethyl dihydrogen phosphate)
CID 173189565

Frequently Asked Questions

What is the IUPAC name of [(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate?
The IUPAC name of [(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate (CID 7241710) is [(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate.
What is the SMILES notation for [(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate?
The canonical SMILES for [(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C/C=C(Cl)Cl)OC.
What is the InChIKey of [(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate?
The InChIKey is QHFALAPIMQKAFG-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H15Cl2O5P/c1-4-14-17(12,15-5-2)16-9(13-3)7-6-8(10)11/h6-7H,4-5H2,1-3H3/b9-7+.
What are the key properties of [(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate?
[(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate has a molecular weight of 305.09 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-4,4-dichloro-1-methoxybuta-1,3-dienyl] diethyl phosphate is sourced from PubChem (CID 7241710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).