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

C38H81Cl2O16P — CID 173458399

IUPAC2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol)
SMILESO=P(O)(O)OC=C(Cl)Cl.OCCCCOCCCCOCCCCO.OCCCCOCCCCOCCCCO.OCCCCOCCCCOCCCCO
InChIInChI=1S/3C12H26O4.C2H3Cl2O4P/c3*13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14;3-2(4)1-8-9(5,6)7/h3*13-14H,1-12H2;1H,(H2,5,6,7)
InChIKeyJYJOUYHQLIKRKX-UHFFFAOYSA-N
MW895.93 g/mol
LogP5.41
Rot. Bonds41

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

2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol) (PubChem CID 173458399) has the molecular formula C38H81Cl2O16P and a molecular weight of 895.93 g/mol. Its IUPAC name is 2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol).

Molecular Properties

Compound Name2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol)
PubChem CID173458399
Molecular FormulaC38H81Cl2O16P
Molecular Weight895.93 g/mol
Exact Mass894.46
IUPAC Name2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol)
SMILESO=P(O)(O)OC=C(Cl)Cl.OCCCCOCCCCOCCCCO.OCCCCOCCCCOCCCCO.OCCCCOCCCCOCCCCO
InChIInChI=1S/3C12H26O4.C2H3Cl2O4P/c3*13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14;3-2(4)1-8-9(5,6)7/h3*13-14H,1-12H2;1H,(H2,5,6,7)
InChIKeyJYJOUYHQLIKRKX-UHFFFAOYSA-N
XLogP5.41
TPSA243.52 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500895.93
LogP ≤ 55.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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-(4-hydroxybutoxy)butoxy]butan-1-ol)?
The IUPAC name of 2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol) (CID 173458399) is 2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol).
What is the SMILES notation for 2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol)?
The canonical SMILES for 2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol) is O=P(O)(O)OC=C(Cl)Cl.OCCCCOCCCCOCCCCO.OCCCCOCCCCOCCCCO.OCCCCOCCCCOCCCCO.
What is the InChIKey of 2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol)?
The InChIKey is JYJOUYHQLIKRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H26O4.C2H3Cl2O4P/c3*13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14;3-2(4)1-8-9(5,6)7/h3*13-14H,1-12H2;1H,(H2,5,6,7).
What are the key properties of 2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol)?
2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol) has a molecular weight of 895.93 g/mol, XLogP of 5.41, 41 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl dihydrogen phosphate;tris(4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol) is sourced from PubChem (CID 173458399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).