[2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury

C12H24ClHgO4P — CID 23268345

IUPAC[2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury
SMILESCCCCOC(=C[Hg]Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H24O4P.ClH.Hg/c1-7-8-9-14-12(6)17(13,15-10(2)3)16-11(4)5;;/h6,10-11H,7-9H2,1-5H3;1H;/q;;+1/p-1
InChIKeyIDVJBKHVJMGIFO-UHFFFAOYSA-M
MW499.34 g/mol
LogP4.88
Rot. Bonds10

About [2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury

[2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury (PubChem CID 23268345) has the molecular formula C12H24ClHgO4P and a molecular weight of 499.34 g/mol. Its IUPAC name is [2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury.

Molecular Properties

Compound Name[2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury
PubChem CID23268345
Molecular FormulaC12H24ClHgO4P
Molecular Weight499.34 g/mol
Exact Mass500.08
IUPAC Name[2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury
SMILESCCCCOC(=C[Hg]Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H24O4P.ClH.Hg/c1-7-8-9-14-12(6)17(13,15-10(2)3)16-11(4)5;;/h6,10-11H,7-9H2,1-5H3;1H;/q;;+1/p-1
InChIKeyIDVJBKHVJMGIFO-UHFFFAOYSA-M
XLogP4.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury?
The IUPAC name of [2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury (CID 23268345) is [2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury.
What is the SMILES notation for [2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury?
The canonical SMILES for [2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury is CCCCOC(=C[Hg]Cl)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of [2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury?
The InChIKey is IDVJBKHVJMGIFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O4P.ClH.Hg/c1-7-8-9-14-12(6)17(13,15-10(2)3)16-11(4)5;;/h6,10-11H,7-9H2,1-5H3;1H;/q;;+1/p-1.
What are the key properties of [2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury?
[2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury has a molecular weight of 499.34 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-2-di(propan-2-yloxy)phosphorylethenyl]-chloromercury is sourced from PubChem (CID 23268345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).