5,5-diethoxy-3-(trifluoromethyl)pentanoic acid

C10H17F3O4 — CID 82534857

IUPAC5,5-diethoxy-3-(trifluoromethyl)pentanoic acid
SMILESCCOC(CC(CC(=O)O)C(F)(F)F)OCC
InChIInChI=1S/C10H17F3O4/c1-3-16-9(17-4-2)6-7(5-8(14)15)10(11,12)13/h7,9H,3-6H2,1-2H3,(H,14,15)
InChIKeyRYEAKVAHHPQLGA-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.43
Rot. Bonds8

About 5,5-diethoxy-3-(trifluoromethyl)pentanoic acid

5,5-diethoxy-3-(trifluoromethyl)pentanoic acid (PubChem CID 82534857) has the molecular formula C10H17F3O4 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5,5-diethoxy-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5,5-diethoxy-3-(trifluoromethyl)pentanoic acid
PubChem CID82534857
Molecular FormulaC10H17F3O4
Molecular Weight258.24 g/mol
Exact Mass258.11
IUPAC Name5,5-diethoxy-3-(trifluoromethyl)pentanoic acid
SMILESCCOC(CC(CC(=O)O)C(F)(F)F)OCC
InChIInChI=1S/C10H17F3O4/c1-3-16-9(17-4-2)6-7(5-8(14)15)10(11,12)13/h7,9H,3-6H2,1-2H3,(H,14,15)
InChIKeyRYEAKVAHHPQLGA-UHFFFAOYSA-N
XLogP2.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxy-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5,5-diethoxy-3-(trifluoromethyl)pentanoic acid (CID 82534857) is 5,5-diethoxy-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5,5-diethoxy-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5,5-diethoxy-3-(trifluoromethyl)pentanoic acid is CCOC(CC(CC(=O)O)C(F)(F)F)OCC.
What is the InChIKey of 5,5-diethoxy-3-(trifluoromethyl)pentanoic acid?
The InChIKey is RYEAKVAHHPQLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O4/c1-3-16-9(17-4-2)6-7(5-8(14)15)10(11,12)13/h7,9H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 5,5-diethoxy-3-(trifluoromethyl)pentanoic acid?
5,5-diethoxy-3-(trifluoromethyl)pentanoic acid has a molecular weight of 258.24 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxy-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 82534857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).