1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate

C9H17Cl2O6P — CID 88835020

IUPAC1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate
SMILESCC(OP(=O)(O)OCC(C)OCC(C)O)=C(Cl)Cl
InChIInChI=1S/C9H17Cl2O6P/c1-6(12)4-15-7(2)5-16-18(13,14)17-8(3)9(10)11/h6-7,12H,4-5H2,1-3H3,(H,13,14)
InChIKeyHUTKEKDYAORXPZ-UHFFFAOYSA-N
MW323.11 g/mol
LogP2.57
Rot. Bonds8

About 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate

1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate (PubChem CID 88835020) has the molecular formula C9H17Cl2O6P and a molecular weight of 323.11 g/mol. Its IUPAC name is 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate.

Molecular Properties

Compound Name1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate
PubChem CID88835020
Molecular FormulaC9H17Cl2O6P
Molecular Weight323.11 g/mol
Exact Mass322.01
IUPAC Name1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate
SMILESCC(OP(=O)(O)OCC(C)OCC(C)O)=C(Cl)Cl
InChIInChI=1S/C9H17Cl2O6P/c1-6(12)4-15-7(2)5-16-18(13,14)17-8(3)9(10)11/h6-7,12H,4-5H2,1-3H3,(H,13,14)
InChIKeyHUTKEKDYAORXPZ-UHFFFAOYSA-N
XLogP2.57
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate?
The IUPAC name of 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate (CID 88835020) is 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate.
What is the SMILES notation for 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate?
The canonical SMILES for 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate is CC(OP(=O)(O)OCC(C)OCC(C)O)=C(Cl)Cl.
What is the InChIKey of 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate?
The InChIKey is HUTKEKDYAORXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2O6P/c1-6(12)4-15-7(2)5-16-18(13,14)17-8(3)9(10)11/h6-7,12H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate?
1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate has a molecular weight of 323.11 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate is sourced from PubChem (CID 88835020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).