5,5-dichloropent-1-en-3-yl dihydrogen phosphate

C5H9Cl2O4P — CID 88762073

IUPAC5,5-dichloropent-1-en-3-yl dihydrogen phosphate
SMILESC=CC(CC(Cl)Cl)OP(=O)(O)O
InChIInChI=1S/C5H9Cl2O4P/c1-2-4(3-5(6)7)11-12(8,9)10/h2,4-5H,1,3H2,(H2,8,9,10)
InChIKeyBYSYIGCBHUCIBZ-UHFFFAOYSA-N
MW235.00 g/mol
LogP1.84
Rot. Bonds5

About 5,5-dichloropent-1-en-3-yl dihydrogen phosphate

5,5-dichloropent-1-en-3-yl dihydrogen phosphate (PubChem CID 88762073) has the molecular formula C5H9Cl2O4P and a molecular weight of 235.00 g/mol. Its IUPAC name is 5,5-dichloropent-1-en-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name5,5-dichloropent-1-en-3-yl dihydrogen phosphate
PubChem CID88762073
Molecular FormulaC5H9Cl2O4P
Molecular Weight235.00 g/mol
Exact Mass233.96
IUPAC Name5,5-dichloropent-1-en-3-yl dihydrogen phosphate
SMILESC=CC(CC(Cl)Cl)OP(=O)(O)O
InChIInChI=1S/C5H9Cl2O4P/c1-2-4(3-5(6)7)11-12(8,9)10/h2,4-5H,1,3H2,(H2,8,9,10)
InChIKeyBYSYIGCBHUCIBZ-UHFFFAOYSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.00
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichloropent-1-en-3-yl dihydrogen phosphate?
The IUPAC name of 5,5-dichloropent-1-en-3-yl dihydrogen phosphate (CID 88762073) is 5,5-dichloropent-1-en-3-yl dihydrogen phosphate.
What is the SMILES notation for 5,5-dichloropent-1-en-3-yl dihydrogen phosphate?
The canonical SMILES for 5,5-dichloropent-1-en-3-yl dihydrogen phosphate is C=CC(CC(Cl)Cl)OP(=O)(O)O.
What is the InChIKey of 5,5-dichloropent-1-en-3-yl dihydrogen phosphate?
The InChIKey is BYSYIGCBHUCIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl2O4P/c1-2-4(3-5(6)7)11-12(8,9)10/h2,4-5H,1,3H2,(H2,8,9,10).
What are the key properties of 5,5-dichloropent-1-en-3-yl dihydrogen phosphate?
5,5-dichloropent-1-en-3-yl dihydrogen phosphate has a molecular weight of 235.00 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloropent-1-en-3-yl dihydrogen phosphate is sourced from PubChem (CID 88762073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).