tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate

C25H46O9 — CID 89312273

IUPACtert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H46O9/c1-23(2,3)32-20(26)10-13-29-16-19(17-30-14-11-21(27)33-24(4,5)6)18-31-15-12-22(28)34-25(7,8)9/h19H,10-18H2,1-9H3
InChIKeyGUFFCFSFQYGTCJ-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.85
Rot. Bonds15

About tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate

tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate (PubChem CID 89312273) has the molecular formula C25H46O9 and a molecular weight of 490.63 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
PubChem CID89312273
Molecular FormulaC25H46O9
Molecular Weight490.63 g/mol
Exact Mass490.31
IUPAC Nametert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H46O9/c1-23(2,3)32-20(26)10-13-29-16-19(17-30-14-11-21(27)33-24(4,5)6)18-31-15-12-22(28)34-25(7,8)9/h19H,10-18H2,1-9H3
InChIKeyGUFFCFSFQYGTCJ-UHFFFAOYSA-N
XLogP3.85
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?
The IUPAC name of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate (CID 89312273) is tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?
The canonical SMILES for tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate is CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?
The InChIKey is GUFFCFSFQYGTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O9/c1-23(2,3)32-20(26)10-13-29-16-19(17-30-14-11-21(27)33-24(4,5)6)18-31-15-12-22(28)34-25(7,8)9/h19H,10-18H2,1-9H3.
What are the key properties of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?
tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate has a molecular weight of 490.63 g/mol, XLogP of 3.85, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate is sourced from PubChem (CID 89312273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).