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

C18H39Cl2O10P — CID 88831095

IUPAC2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol)
SMILESO=P(O)(O)OC=C(Cl)Cl.OCCCCOCCCCO.OCCCCOCCCCO
InChIInChI=1S/2C8H18O3.C2H3Cl2O4P/c2*9-5-1-3-7-11-8-4-2-6-10;3-2(4)1-8-9(5,6)7/h2*9-10H,1-8H2;1H,(H2,5,6,7)
InChIKeyLFLZRHZQNZMMGG-UHFFFAOYSA-N
MW517.38 g/mol
LogP2.47
Rot. Bonds18

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

2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol) (PubChem CID 88831095) has the molecular formula C18H39Cl2O10P and a molecular weight of 517.38 g/mol. Its IUPAC name is 2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol).

Molecular Properties

Compound Name2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol)
PubChem CID88831095
Molecular FormulaC18H39Cl2O10P
Molecular Weight517.38 g/mol
Exact Mass516.17
IUPAC Name2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol)
SMILESO=P(O)(O)OC=C(Cl)Cl.OCCCCOCCCCO.OCCCCOCCCCO
InChIInChI=1S/2C8H18O3.C2H3Cl2O4P/c2*9-5-1-3-7-11-8-4-2-6-10;3-2(4)1-8-9(5,6)7/h2*9-10H,1-8H2;1H,(H2,5,6,7)
InChIKeyLFLZRHZQNZMMGG-UHFFFAOYSA-N
XLogP2.47
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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;bis(4-(4-hydroxybutoxy)butan-1-ol)?
The IUPAC name of 2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol) (CID 88831095) is 2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol).
What is the SMILES notation for 2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol)?
The canonical SMILES for 2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol) is O=P(O)(O)OC=C(Cl)Cl.OCCCCOCCCCO.OCCCCOCCCCO.
What is the InChIKey of 2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol)?
The InChIKey is LFLZRHZQNZMMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O3.C2H3Cl2O4P/c2*9-5-1-3-7-11-8-4-2-6-10;3-2(4)1-8-9(5,6)7/h2*9-10H,1-8H2;1H,(H2,5,6,7).
What are the key properties of 2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol)?
2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol) has a molecular weight of 517.38 g/mol, XLogP of 2.47, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl dihydrogen phosphate;bis(4-(4-hydroxybutoxy)butan-1-ol) is sourced from PubChem (CID 88831095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).