[(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate

C7H11Cl2O4P — CID 23249469

IUPAC[(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate
SMILESCOP(=O)(OC)O/C(C)=C/C=C(Cl)Cl
InChIInChI=1S/C7H11Cl2O4P/c1-6(4-5-7(8)9)13-14(10,11-2)12-3/h4-5H,1-3H3/b6-4+
InChIKeyDWUWLYKSWWOKII-GQCTYLIASA-N
MW261.04 g/mol
LogP3.63
Rot. Bonds5

About [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate

[(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate (PubChem CID 23249469) has the molecular formula C7H11Cl2O4P and a molecular weight of 261.04 g/mol. Its IUPAC name is [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate.

Molecular Properties

Compound Name[(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate
PubChem CID23249469
Molecular FormulaC7H11Cl2O4P
Molecular Weight261.04 g/mol
Exact Mass259.98
IUPAC Name[(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate
SMILESCOP(=O)(OC)O/C(C)=C/C=C(Cl)Cl
InChIInChI=1S/C7H11Cl2O4P/c1-6(4-5-7(8)9)13-14(10,11-2)12-3/h4-5H,1-3H3/b6-4+
InChIKeyDWUWLYKSWWOKII-GQCTYLIASA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.04
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,4-Trichlorobutadienyl diethyl phosphate
CID 3017809
Diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate
CID 6365643
diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
CID 20836176
Dipropan-2-yl 2,4,4-trichlorobuta-1,3-dienyl phosphate
CID 53816715
Ethyl methyl 2,4,4-trichlorobuta-1,3-dienyl phosphate
CID 54337905
2,4,4-Trichlorobutadienyl dimethyl phosphate
CID 54369891
dimethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
CID 88817079
ethyl methyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
CID 88817238
dipropan-2-yl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
CID 88817636
[(2Z,4E)-5-chlorohexa-2,4-dien-2-yl] dimethyl phosphate
CID 10911667
[(2Z)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate
CID 12060303

Frequently Asked Questions

What is the IUPAC name of [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate?
The IUPAC name of [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate (CID 23249469) is [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate.
What is the SMILES notation for [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate?
The canonical SMILES for [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate is COP(=O)(OC)O/C(C)=C/C=C(Cl)Cl.
What is the InChIKey of [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate?
The InChIKey is DWUWLYKSWWOKII-GQCTYLIASA-N. The full InChI is InChI=1S/C7H11Cl2O4P/c1-6(4-5-7(8)9)13-14(10,11-2)12-3/h4-5H,1-3H3/b6-4+.
What are the key properties of [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate?
[(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate has a molecular weight of 261.04 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-5,5-dichloropenta-2,4-dien-2-yl] dimethyl phosphate is sourced from PubChem (CID 23249469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).