2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid

C11H17F3O4 — CID 103974106

IUPAC2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
SMILESCCCC(CCC(F)(F)F)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H17F3O4/c1-3-5-10(8(15)16,9(17)18-4-2)6-7-11(12,13)14/h3-7H2,1-2H3,(H,15,16)
InChIKeyVQHLFNXBPCMCAB-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.76
Rot. Bonds7

About 2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid

2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid (PubChem CID 103974106) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
PubChem CID103974106
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
SMILESCCCC(CCC(F)(F)F)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H17F3O4/c1-3-5-10(8(15)16,9(17)18-4-2)6-7-11(12,13)14/h3-7H2,1-2H3,(H,15,16)
InChIKeyVQHLFNXBPCMCAB-UHFFFAOYSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid
CID 113360424
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 170992960
2-ethoxycarbonyl-2-propylhex-4-ynoic acid
CID 103974202
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 103973022
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid (CID 103974106) is 2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid is CCCC(CCC(F)(F)F)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid?
The InChIKey is VQHLFNXBPCMCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-3-5-10(8(15)16,9(17)18-4-2)6-7-11(12,13)14/h3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid?
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid has a molecular weight of 270.25 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid is sourced from PubChem (CID 103974106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).