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

C13H29ClO6P2 — CID 13479864

IUPAC2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane
SMILESCC(C)OP(=O)(OC(C)C)C(Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C13H29ClO6P2/c1-9(2)17-21(15,18-10(3)4)13(14)22(16,19-11(5)6)20-12(7)8/h9-13H,1-8H3
InChIKeyJPYWUXLUTATVAN-UHFFFAOYSA-N
MW378.77 g/mol
LogP5.59
Rot. Bonds10

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

2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane (PubChem CID 13479864) has the molecular formula C13H29ClO6P2 and a molecular weight of 378.77 g/mol. Its IUPAC name is 2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane.

Molecular Properties

Compound Name2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane
PubChem CID13479864
Molecular FormulaC13H29ClO6P2
Molecular Weight378.77 g/mol
Exact Mass378.11
IUPAC Name2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane
SMILESCC(C)OP(=O)(OC(C)C)C(Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C13H29ClO6P2/c1-9(2)17-21(15,18-10(3)4)13(14)22(16,19-11(5)6)20-12(7)8/h9-13H,1-8H3
InChIKeyJPYWUXLUTATVAN-UHFFFAOYSA-N
XLogP5.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.77
LogP ≤ 55.59
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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Related Compounds

Tetraisopropyl methylenediphosphonate
CID 74266
Tetraisopropyl pyrophosphate
CID 79916
2-((Dichloro-di(propan-2-yloxy)phosphorylmethyl)-propan-2-yloxyphosphoryl)oxypropane
CID 4193748
Pyrophosphoric acid, dimethyl diisopropyl ester
CID 115865
[Dichloro-[hydroxy(propan-2-yloxy)phosphoryl]methyl]-propan-2-yloxyphosphinic acid
CID 10065127
Propan-2-yl hydrogen [{bis[(propan-2-yl)oxy]phosphoryl}(dichloro)methyl]phosphonate
CID 10480808
[Dichloro-di(propan-2-yloxy)phosphorylmethyl]phosphonic acid
CID 11045717
Diisopropyl dimethylpyrophosphonate
CID 600301
Bis(diisopropoxyphosphoryl)methanone
CID 462027
Ent 25757
CID 77436
Pyrophosphoric acid, ethyl triisopropyl ester
CID 114070
Phosphonothioic acid, (chloromethyl)-, O-isobutyl ester, anhydride with diethyl phosphate
CID 114253

Frequently Asked Questions

What is the IUPAC name of 2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
The IUPAC name of 2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane (CID 13479864) is 2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane.
What is the SMILES notation for 2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
The canonical SMILES for 2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane is CC(C)OP(=O)(OC(C)C)C(Cl)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
The InChIKey is JPYWUXLUTATVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29ClO6P2/c1-9(2)17-21(15,18-10(3)4)13(14)22(16,19-11(5)6)20-12(7)8/h9-13H,1-8H3.
What are the key properties of 2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane has a molecular weight of 378.77 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[chloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane is sourced from PubChem (CID 13479864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).