bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate

C15H31O7P — CID 168835459

IUPACbis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate
SMILESCCCCOCC(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C15H31O7P/c1-8-9-10-18-11-13(16)19-12-20-23(17,21-14(2,3)4)22-15(5,6)7/h8-12H2,1-7H3
InChIKeyXKFONWCDBOMCEA-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.06
Rot. Bonds10

About bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate (PubChem CID 168835459) has the molecular formula C15H31O7P and a molecular weight of 354.38 g/mol. Its IUPAC name is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate.

Molecular Properties

Compound Namebis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate
PubChem CID168835459
Molecular FormulaC15H31O7P
Molecular Weight354.38 g/mol
Exact Mass354.18
IUPAC Namebis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate
SMILESCCCCOCC(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C15H31O7P/c1-8-9-10-18-11-13(16)19-12-20-23(17,21-14(2,3)4)22-15(5,6)7/h8-12H2,1-7H3
InChIKeyXKFONWCDBOMCEA-UHFFFAOYSA-N
XLogP4.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
CID 122697879
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate
CID 168835403
ethyl 2-butoxyacetate
CID 14419651
ethyl 2-[2-(2-butoxyethoxy)ethoxy]acetate
CID 14298877
butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669
tris(butoxymethyl) phosphate
CID 22620630
butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91703098
butyl 2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91703100
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-methyl-2-(methylamino)propanoate
CID 168835460
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[2-(methylamino)ethyl]carbamate
CID 168835594
butyl 2-(2-propoxyethoxy)acetate
CID 63684669
tert-butyl 2-(3-hexoxypropoxy)acetate
CID 122428498

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate?
The IUPAC name of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate (CID 168835459) is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate.
What is the SMILES notation for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate?
The canonical SMILES for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate is CCCCOCC(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate?
The InChIKey is XKFONWCDBOMCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31O7P/c1-8-9-10-18-11-13(16)19-12-20-23(17,21-14(2,3)4)22-15(5,6)7/h8-12H2,1-7H3.
What are the key properties of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate?
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate has a molecular weight of 354.38 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate is sourced from PubChem (CID 168835459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).