1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate

C13H21F5O4 — CID 91733460

IUPAC1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCC(COC(C)(C)C)OCC(C)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F5O4/c1-8(7-21-11(3,4)5)20-6-9(2)22-10(19)12(14,15)13(16,17)18/h8-9H,6-7H2,1-5H3
InChIKeyMRPIUAXKMRRSRV-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.34
Rot. Bonds7

About 1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate

1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91733460) has the molecular formula C13H21F5O4 and a molecular weight of 336.30 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91733460
Molecular FormulaC13H21F5O4
Molecular Weight336.30 g/mol
Exact Mass336.14
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCC(COC(C)(C)C)OCC(C)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F5O4/c1-8(7-21-11(3,4)5)20-6-9(2)22-10(19)12(14,15)13(16,17)18/h8-9H,6-7H2,1-5H3
InChIKeyMRPIUAXKMRRSRV-UHFFFAOYSA-N
XLogP3.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate (CID 91733460) is 1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate is CC(COC(C)(C)C)OCC(C)OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is MRPIUAXKMRRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F5O4/c1-8(7-21-11(3,4)5)20-6-9(2)22-10(19)12(14,15)13(16,17)18/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate?
1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 336.30 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91733460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).