[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate

C21H28O9 — CID 142213099

IUPAC[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate
SMILESCC(OC(=O)COCc1ccccc1)C(=O)OCC(=O)OC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28O9/c1-14(28-17(22)12-26-11-16-9-7-6-8-10-16)19(24)27-13-18(23)29-15(2)20(25)30-21(3,4)5/h6-10,14-15H,11-13H2,1-5H3
InChIKeyCXEFHYQCXBCOGE-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.95
Rot. Bonds10

About [2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate

[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate (PubChem CID 142213099) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is [2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate.

Molecular Properties

Compound Name[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate
PubChem CID142213099
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate
SMILESCC(OC(=O)COCc1ccccc1)C(=O)OCC(=O)OC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28O9/c1-14(28-17(22)12-26-11-16-9-7-6-8-10-16)19(24)27-13-18(23)29-15(2)20(25)30-21(3,4)5/h6-10,14-15H,11-13H2,1-5H3
InChIKeyCXEFHYQCXBCOGE-UHFFFAOYSA-N
XLogP1.95
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate?
The IUPAC name of [2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate (CID 142213099) is [2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate.
What is the SMILES notation for [2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate?
The canonical SMILES for [2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate is CC(OC(=O)COCc1ccccc1)C(=O)OCC(=O)OC(C)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate?
The InChIKey is CXEFHYQCXBCOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O9/c1-14(28-17(22)12-26-11-16-9-7-6-8-10-16)19(24)27-13-18(23)29-15(2)20(25)30-21(3,4)5/h6-10,14-15H,11-13H2,1-5H3.
What are the key properties of [2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate?
[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate has a molecular weight of 424.45 g/mol, XLogP of 1.95, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate is sourced from PubChem (CID 142213099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).