ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate

C17H19F3O4 — CID 86713140

IUPACethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C(\C#CC1(O)C(C)=CC(=O)CC1(C)C)C(F)(F)F
InChIInChI=1S/C17H19F3O4/c1-5-24-14(22)9-12(17(18,19)20)6-7-16(23)11(2)8-13(21)10-15(16,3)4/h8-9,23H,5,10H2,1-4H3/b12-9+
InChIKeyICEOLTNTBXZFRL-FMIVXFBMSA-N
MW344.33 g/mol
LogP2.72
Rot. Bonds2

About ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate

ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate (PubChem CID 86713140) has the molecular formula C17H19F3O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate
PubChem CID86713140
Molecular FormulaC17H19F3O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Nameethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C(\C#CC1(O)C(C)=CC(=O)CC1(C)C)C(F)(F)F
InChIInChI=1S/C17H19F3O4/c1-5-24-14(22)9-12(17(18,19)20)6-7-16(23)11(2)8-13(21)10-15(16,3)4/h8-9,23H,5,10H2,1-4H3/b12-9+
InChIKeyICEOLTNTBXZFRL-FMIVXFBMSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate?
The IUPAC name of ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate (CID 86713140) is ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate is CCOC(=O)/C=C(\C#CC1(O)C(C)=CC(=O)CC1(C)C)C(F)(F)F.
What is the InChIKey of ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate?
The InChIKey is ICEOLTNTBXZFRL-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H19F3O4/c1-5-24-14(22)9-12(17(18,19)20)6-7-16(23)11(2)8-13(21)10-15(16,3)4/h8-9,23H,5,10H2,1-4H3/b12-9+.
What are the key properties of ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate?
ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate has a molecular weight of 344.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate is sourced from PubChem (CID 86713140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).