[2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate

C21H28O9 — CID 142213102

IUPAC[2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate
SMILESCC(OCc1ccccc1)C(=O)OCC(=O)OCC(=O)OC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28O9/c1-14(26-11-16-9-7-6-8-10-16)19(24)28-12-17(22)27-13-18(23)29-15(2)20(25)30-21(3,4)5/h6-10,14-15H,11-13H2,1-5H3
InChIKeyOGEHVTORMNJCOC-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.95
Rot. Bonds10

About [2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate

[2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate (PubChem CID 142213102) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is [2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate.

Molecular Properties

Compound Name[2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate
PubChem CID142213102
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name[2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate
SMILESCC(OCc1ccccc1)C(=O)OCC(=O)OCC(=O)OC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28O9/c1-14(26-11-16-9-7-6-8-10-16)19(24)28-12-17(22)27-13-18(23)29-15(2)20(25)30-21(3,4)5/h6-10,14-15H,11-13H2,1-5H3
InChIKeyOGEHVTORMNJCOC-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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Related Compounds

[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate
CID 142213101
[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate
CID 142213099
acetylene;(2-oxo-2-phenylmethoxyethyl) 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 143799381
ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid
CID 143088943
tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate
CID 67771240
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
phenyl 2-phenylmethoxypropanoate
CID 15731819
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
tert-butyl (2S)-2-phenoxycarbonyloxypropanoate
CID 177161092
ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate
CID 10972261
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of [2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate?
The IUPAC name of [2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate (CID 142213102) is [2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate.
What is the SMILES notation for [2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate?
The canonical SMILES for [2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate is CC(OCc1ccccc1)C(=O)OCC(=O)OCC(=O)OC(C)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate?
The InChIKey is OGEHVTORMNJCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O9/c1-14(26-11-16-9-7-6-8-10-16)19(24)28-12-17(22)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-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate?
[2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate 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-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate is sourced from PubChem (CID 142213102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).