5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid

C13H21F3O4 — CID 163661771

IUPAC5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid
SMILESCCCC(C(=O)O)C(CC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F3O4/c1-5-6-8(10(17)18)9(7-13(14,15)16)11(19)20-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyIVAWLEXYUZOGCU-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.40
Rot. Bonds6

About 5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid

5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid (PubChem CID 163661771) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid
PubChem CID163661771
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid
SMILESCCCC(C(=O)O)C(CC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F3O4/c1-5-6-8(10(17)18)9(7-13(14,15)16)11(19)20-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyIVAWLEXYUZOGCU-UHFFFAOYSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid?
The IUPAC name of 5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid (CID 163661771) is 5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid is CCCC(C(=O)O)C(CC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of 5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid?
The InChIKey is IVAWLEXYUZOGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-5-6-8(10(17)18)9(7-13(14,15)16)11(19)20-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid?
5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid has a molecular weight of 298.30 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid is sourced from PubChem (CID 163661771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).