ditert-butyl 1-chloropropyl phosphate

C11H24ClO4P — CID 140959745

IUPACditert-butyl 1-chloropropyl phosphate
SMILESCCC(Cl)OP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C11H24ClO4P/c1-8-9(12)14-17(13,15-10(2,3)4)16-11(5,6)7/h9H,8H2,1-7H3
InChIKeyFRMXATYWOJEJBX-UHFFFAOYSA-N
MW286.74 g/mol
LogP4.72
Rot. Bonds5

About ditert-butyl 1-chloropropyl phosphate

ditert-butyl 1-chloropropyl phosphate (PubChem CID 140959745) has the molecular formula C11H24ClO4P and a molecular weight of 286.74 g/mol. Its IUPAC name is ditert-butyl 1-chloropropyl phosphate.

Molecular Properties

Compound Nameditert-butyl 1-chloropropyl phosphate
PubChem CID140959745
Molecular FormulaC11H24ClO4P
Molecular Weight286.74 g/mol
Exact Mass286.11
IUPAC Nameditert-butyl 1-chloropropyl phosphate
SMILESCCC(Cl)OP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C11H24ClO4P/c1-8-9(12)14-17(13,15-10(2,3)4)16-11(5,6)7/h9H,8H2,1-7H3
InChIKeyFRMXATYWOJEJBX-UHFFFAOYSA-N
XLogP4.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate
CID 88805126
tert-butyl chloromethyl methyl phosphate
CID 89409373
1-chloro-1-(1-chloropropoxy)propane
CID 20501667
ditert-butyl methylsulfonylmethyl phosphate
CID 156782919
ethyl-[(2-methylpropan-2-yl)oxy]phosphinic acid
CID 139581745
bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate
CID 99116567
2-methyl-2-[(2-methylpropan-2-yl)oxy-propylphosphoryl]oxypropane
CID 91347347
diazanium;tert-butyl phosphate
CID 121268914
[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
CID 122697879
tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate
CID 21032461
tert-butyl bis(prop-2-ynyl) phosphate
CID 134297129
2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate
CID 88578447

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-chloropropyl phosphate?
The IUPAC name of ditert-butyl 1-chloropropyl phosphate (CID 140959745) is ditert-butyl 1-chloropropyl phosphate.
What is the SMILES notation for ditert-butyl 1-chloropropyl phosphate?
The canonical SMILES for ditert-butyl 1-chloropropyl phosphate is CCC(Cl)OP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of ditert-butyl 1-chloropropyl phosphate?
The InChIKey is FRMXATYWOJEJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24ClO4P/c1-8-9(12)14-17(13,15-10(2,3)4)16-11(5,6)7/h9H,8H2,1-7H3.
What are the key properties of ditert-butyl 1-chloropropyl phosphate?
ditert-butyl 1-chloropropyl phosphate has a molecular weight of 286.74 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-chloropropyl phosphate is sourced from PubChem (CID 140959745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).