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

C9H17Cl2O6P — CID 88835020

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 Name: 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate
• PubChem CID: 88835020
• Molecular Formula: C9H17Cl2O6P
• Molecular Weight: 323.11 g/mol
• Exact Mass: 322.01
• IUPAC Name: 1,1-dichloroprop-1-en-2-yl 2-(2-hydroxypropoxy)propyl hydrogen phosphate
• SMILES: CC(OP(=O)(O)OCC(C)OCC(C)O)=C(Cl)Cl
• InChI: 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)
• InChIKey: HUTKEKDYAORXPZ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.11
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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).