4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid

C12H17F3O4 — CID 58128302

IUPAC4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid
SMILESC=CCCCCOC(=O)CC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H17F3O4/c1-2-3-4-5-6-19-10(16)7-9(11(17)18)8-12(13,14)15/h2,9H,1,3-8H2,(H,17,18)
InChIKeySBGYIOMDCWCCLF-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.93
Rot. Bonds9

About 4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid

4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid (PubChem CID 58128302) has the molecular formula C12H17F3O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid
PubChem CID58128302
Molecular FormulaC12H17F3O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid
SMILESC=CCCCCOC(=O)CC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H17F3O4/c1-2-3-4-5-6-19-10(16)7-9(11(17)18)8-12(13,14)15/h2,9H,1,3-8H2,(H,17,18)
InChIKeySBGYIOMDCWCCLF-UHFFFAOYSA-N
XLogP2.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,2,2-Trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 57679200
(1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 139247856
Diethyl 2-prop-2-enylbutanedioate
CID 12003104
3-Ethoxycarbonylhex-5-enoic acid
CID 56850443
4-Oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid
CID 58128076
6,6,6-Trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid
CID 58128341
4-Fluoro-3-(1-fluoroprop-2-enoxycarbonyl)hex-5-enoic acid
CID 87897811
4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate
CID 134988330
(3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid
CID 101154211
(2R)-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]pent-4-enoic acid
CID 101154215
(2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid
CID 159550863
Dibutyl 2-prop-2-enylbutanedioate
CID 13194779

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid (CID 58128302) is 4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid is C=CCCCCOC(=O)CC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid?
The InChIKey is SBGYIOMDCWCCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O4/c1-2-3-4-5-6-19-10(16)7-9(11(17)18)8-12(13,14)15/h2,9H,1,3-8H2,(H,17,18).
What are the key properties of 4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid?
4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid has a molecular weight of 282.26 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid is sourced from PubChem (CID 58128302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).