2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane

C13H28Cl2O6P2 — CID 4193748

IUPAC2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane
SMILESCC(C)OP(=O)(OC(C)C)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C13H28Cl2O6P2/c1-9(2)18-22(16,19-10(3)4)13(14,15)23(17,20-11(5)6)21-12(7)8/h9-12H,1-8H3
InChIKeyOMTPMIYCEZYHFY-UHFFFAOYSA-N
MW413.22 g/mol
LogP6.16
Rot. Bonds10

About 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane

2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane (PubChem CID 4193748) has the molecular formula C13H28Cl2O6P2 and a molecular weight of 413.22 g/mol. Its IUPAC name is 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane.

Molecular Properties

Compound Name2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane
PubChem CID4193748
Molecular FormulaC13H28Cl2O6P2
Molecular Weight413.22 g/mol
Exact Mass412.07
IUPAC Name2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane
SMILESCC(C)OP(=O)(OC(C)C)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C13H28Cl2O6P2/c1-9(2)18-22(16,19-10(3)4)13(14,15)23(17,20-11(5)6)21-12(7)8/h9-12H,1-8H3
InChIKeyOMTPMIYCEZYHFY-UHFFFAOYSA-N
XLogP6.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.22
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
The IUPAC name of 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane (CID 4193748) is 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane.
What is the SMILES notation for 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
The canonical SMILES for 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane is CC(C)OP(=O)(OC(C)C)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
The InChIKey is OMTPMIYCEZYHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28Cl2O6P2/c1-9(2)18-22(16,19-10(3)4)13(14,15)23(17,20-11(5)6)21-12(7)8/h9-12H,1-8H3.
What are the key properties of 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane has a molecular weight of 413.22 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane is sourced from PubChem (CID 4193748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).