[2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate

C34H48BrF3O10 — CID 130438633

IUPAC[2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
SMILESCC(=O)OC(C)C(=O)OC(C)C(=O)OCC(C)(COC(=O)C(C)(C)CC(Br)c1ccccc1)C(=O)OCCCCCCCCC(F)(F)F
InChIInChI=1S/C34H48BrF3O10/c1-23(48-29(41)24(2)47-25(3)39)28(40)45-21-33(6,31(43)44-19-15-10-8-7-9-14-18-34(36,37)38)22-46-30(42)32(4,5)20-27(35)26-16-12-11-13-17-26/h11-13,16-17,23-24,27H,7-10,14-15,18-22H2,1-6H3
InChIKeyXOKOJYDHQGLFBN-UHFFFAOYSA-N
MW753.65 g/mol
LogP7.35
Rot. Bonds21

About [2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate

[2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate (PubChem CID 130438633) has the molecular formula C34H48BrF3O10 and a molecular weight of 753.65 g/mol. Its IUPAC name is [2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate.

Molecular Properties

Compound Name[2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
PubChem CID130438633
Molecular FormulaC34H48BrF3O10
Molecular Weight753.65 g/mol
Exact Mass752.24
IUPAC Name[2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
SMILESCC(=O)OC(C)C(=O)OC(C)C(=O)OCC(C)(COC(=O)C(C)(C)CC(Br)c1ccccc1)C(=O)OCCCCCCCCC(F)(F)F
InChIInChI=1S/C34H48BrF3O10/c1-23(48-29(41)24(2)47-25(3)39)28(40)45-21-33(6,31(43)44-19-15-10-8-7-9-14-18-34(36,37)38)22-46-30(42)32(4,5)20-27(35)26-16-12-11-13-17-26/h11-13,16-17,23-24,27H,7-10,14-15,18-22H2,1-6H3
InChIKeyXOKOJYDHQGLFBN-UHFFFAOYSA-N
XLogP7.35
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.65
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438630
[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438628
[8-[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[12-[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;methane;methyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;[1-(5-methyl-3-phenylheptoxy)-1-oxopropan-2-yl] 2-acetyloxypropanoate
CID 158227381
[3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438603
bis([2,2-difluoro-2-(fluoromethoxy)ethyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate);2,2-difluoro-2-(trifluoromethoxy)ethanol;[1-[2,2-difluoro-2-(trifluoromethoxy)ethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;3,6-dimethyl-1,4-dioxane-2,5-dione;bis(trifluoro(fluoromethoxy)methane)
CID 160568567
3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide
CID 157419579
[3-(2,2-difluoro-2-fluorooxyethoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[2-(hydroxymethyl)-3-icosoxy-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[2-(hydroxymethyl)-2-methyl-3-oxo-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;1,1,3,3-tetrafluoro-1-(1,1,2-trifluoroethoxy)butane;1,1,2-trifluoroethyl hypofluorite
CID 160601697
3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 88981439
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
3-chloropropyl 2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-(3-chloropropoxy)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoate;3-chloropropyl 2-[[2-[[3-(3-chloropropoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;ethane;sulfane
CID 161298844
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?
The IUPAC name of [2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate (CID 130438633) is [2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate.
What is the SMILES notation for [2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?
The canonical SMILES for [2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate is CC(=O)OC(C)C(=O)OC(C)C(=O)OCC(C)(COC(=O)C(C)(C)CC(Br)c1ccccc1)C(=O)OCCCCCCCCC(F)(F)F.
What is the InChIKey of [2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?
The InChIKey is XOKOJYDHQGLFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48BrF3O10/c1-23(48-29(41)24(2)47-25(3)39)28(40)45-21-33(6,31(43)44-19-15-10-8-7-9-14-18-34(36,37)38)22-46-30(42)32(4,5)20-27(35)26-16-12-11-13-17-26/h11-13,16-17,23-24,27H,7-10,14-15,18-22H2,1-6H3.
What are the key properties of [2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?
[2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate has a molecular weight of 753.65 g/mol, XLogP of 7.35, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 130438633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).