2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol)

C26H57Cl2O13P — CID 173458337

IUPAC2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol)
SMILESO=P(O)(O)OC=C(Cl)Cl.OCCCCOCCCCO.OCCCCOCCCCO.OCCCCOCCCCO
InChIInChI=1S/3C8H18O3.C2H3Cl2O4P/c3*9-5-1-3-7-11-8-4-2-6-10;3-2(4)1-8-9(5,6)7/h3*9-10H,1-8H2;1H,(H2,5,6,7)
InChIKeyJETJNTLMPYLQRE-UHFFFAOYSA-N
MW679.61 g/mol
LogP3.02
Rot. Bonds26

About 2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol)

2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol) (PubChem CID 173458337) has the molecular formula C26H57Cl2O13P and a molecular weight of 679.61 g/mol. Its IUPAC name is 2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol).

Molecular Properties

Compound Name2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol)
PubChem CID173458337
Molecular FormulaC26H57Cl2O13P
Molecular Weight679.61 g/mol
Exact Mass678.29
IUPAC Name2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol)
SMILESO=P(O)(O)OC=C(Cl)Cl.OCCCCOCCCCO.OCCCCOCCCCO.OCCCCOCCCCO
InChIInChI=1S/3C8H18O3.C2H3Cl2O4P/c3*9-5-1-3-7-11-8-4-2-6-10;3-2(4)1-8-9(5,6)7/h3*9-10H,1-8H2;1H,(H2,5,6,7)
InChIKeyJETJNTLMPYLQRE-UHFFFAOYSA-N
XLogP3.02
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.61
LogP ≤ 53.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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 dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol)?
The IUPAC name of 2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol) (CID 173458337) is 2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol).
What is the SMILES notation for 2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol)?
The canonical SMILES for 2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol) is O=P(O)(O)OC=C(Cl)Cl.OCCCCOCCCCO.OCCCCOCCCCO.OCCCCOCCCCO.
What is the InChIKey of 2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol)?
The InChIKey is JETJNTLMPYLQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H18O3.C2H3Cl2O4P/c3*9-5-1-3-7-11-8-4-2-6-10;3-2(4)1-8-9(5,6)7/h3*9-10H,1-8H2;1H,(H2,5,6,7).
What are the key properties of 2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol)?
2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol) has a molecular weight of 679.61 g/mol, XLogP of 3.02, 26 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl dihydrogen phosphate;tris(4-(4-hydroxybutoxy)butan-1-ol) is sourced from PubChem (CID 173458337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).