2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate

C10H19Cl2O6P — CID 88831594

IUPAC2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate
SMILESO=P(O)(OC=C(Cl)Cl)OCCCCOCCCCO
InChIInChI=1S/C10H19Cl2O6P/c11-10(12)9-18-19(14,15)17-8-4-3-7-16-6-2-1-5-13/h9,13H,1-8H2,(H,14,15)
InChIKeyNMQOVDYZMCJBHB-UHFFFAOYSA-N
MW337.14 g/mol
LogP2.97
Rot. Bonds12

About 2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate

2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate (PubChem CID 88831594) has the molecular formula C10H19Cl2O6P and a molecular weight of 337.14 g/mol. Its IUPAC name is 2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate
PubChem CID88831594
Molecular FormulaC10H19Cl2O6P
Molecular Weight337.14 g/mol
Exact Mass336.03
IUPAC Name2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate
SMILESO=P(O)(OC=C(Cl)Cl)OCCCCOCCCCO
InChIInChI=1S/C10H19Cl2O6P/c11-10(12)9-18-19(14,15)17-8-4-3-7-16-6-2-1-5-13/h9,13H,1-8H2,(H,14,15)
InChIKeyNMQOVDYZMCJBHB-UHFFFAOYSA-N
XLogP2.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate?
The IUPAC name of 2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate (CID 88831594) is 2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate.
What is the SMILES notation for 2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate?
The canonical SMILES for 2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate is O=P(O)(OC=C(Cl)Cl)OCCCCOCCCCO.
What is the InChIKey of 2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate?
The InChIKey is NMQOVDYZMCJBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl2O6P/c11-10(12)9-18-19(14,15)17-8-4-3-7-16-6-2-1-5-13/h9,13H,1-8H2,(H,14,15).
What are the key properties of 2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate?
2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate has a molecular weight of 337.14 g/mol, XLogP of 2.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl 4-(4-hydroxybutoxy)butyl hydrogen phosphate is sourced from PubChem (CID 88831594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).