ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate

C12H15F3O4 — CID 132821799

IUPACethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)CCC(OCC)=CC1=O
InChIInChI=1S/C12H15F3O4/c1-3-18-8-5-6-11(9(16)7-8,12(13,14)15)10(17)19-4-2/h7H,3-6H2,1-2H3/t11-/m0/s1
InChIKeyIPBAMOCDKFLQKU-NSHDSACASA-N
MW280.24 g/mol
LogP2.38
Rot. Bonds4

About ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate

ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 132821799) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate
PubChem CID132821799
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Nameethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)CCC(OCC)=CC1=O
InChIInChI=1S/C12H15F3O4/c1-3-18-8-5-6-11(9(16)7-8,12(13,14)15)10(17)19-4-2/h7H,3-6H2,1-2H3/t11-/m0/s1
InChIKeyIPBAMOCDKFLQKU-NSHDSACASA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate (CID 132821799) is ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@]1(C(F)(F)F)CCC(OCC)=CC1=O.
What is the InChIKey of ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is IPBAMOCDKFLQKU-NSHDSACASA-N. The full InChI is InChI=1S/C12H15F3O4/c1-3-18-8-5-6-11(9(16)7-8,12(13,14)15)10(17)19-4-2/h7H,3-6H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate?
ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 280.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-4-ethoxy-2-oxo-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 132821799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).