(3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid

C9H11F3O4 — CID 101154211

IUPAC(3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid
SMILESC=CC[C@@H](CC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-2-3-6(4-7(13)14)8(15)16-5-9(10,11)12/h2,6H,1,3-5H2,(H,13,14)/t6-/m0/s1
InChIKeyNLUPEPXGICOAJU-LURJTMIESA-N
MW240.18 g/mol
LogP1.76
Rot. Bonds6

About (3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid

(3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid (PubChem CID 101154211) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is (3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid.

Molecular Properties

Compound Name(3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid
PubChem CID101154211
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Name(3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid
SMILESC=CC[C@@H](CC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-2-3-6(4-7(13)14)8(15)16-5-9(10,11)12/h2,6H,1,3-5H2,(H,13,14)/t6-/m0/s1
InChIKeyNLUPEPXGICOAJU-LURJTMIESA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
3-Ethoxycarbonylhex-5-enoic acid
CID 56850443
4-Oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid
CID 58128076
4,4,4-Trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid
CID 58128302
6,6,6-Trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid
CID 58128341
2,2-Bis(1-fluoroprop-2-enyl)butanedioic acid
CID 87897810
4-Fluoro-3-(1-fluoroprop-2-enoxycarbonyl)hex-5-enoic acid
CID 87897811
2,2-Bis(3-fluoroprop-2-enyl)butanedioic acid
CID 173186473
(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
(2S)-4-oxo-4-pent-4-enoxy-2-propan-2-ylbutanoic acid
CID 58128327

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid?
The IUPAC name of (3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid (CID 101154211) is (3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid.
What is the SMILES notation for (3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid?
The canonical SMILES for (3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid is C=CC[C@@H](CC(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of (3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid?
The InChIKey is NLUPEPXGICOAJU-LURJTMIESA-N. The full InChI is InChI=1S/C9H11F3O4/c1-2-3-6(4-7(13)14)8(15)16-5-9(10,11)12/h2,6H,1,3-5H2,(H,13,14)/t6-/m0/s1.
What are the key properties of (3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid?
(3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid has a molecular weight of 240.18 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid is sourced from PubChem (CID 101154211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).