1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate

C13H16F3NO5 — CID 102029920

IUPAC1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate
SMILESCCOC(=O)/C(C#N)=C/C(CC)C(O)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H16F3NO5/c1-4-9(6-8(7-17)10(18)22-5-2)12(20,11(19)21-3)13(14,15)16/h6,9,20H,4-5H2,1-3H3/b8-6+
InChIKeyNTVMHPAFHQDXQM-SOFGYWHQSA-N
MW323.27 g/mol
LogP1.49
Rot. Bonds6

About 1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate

1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate (PubChem CID 102029920) has the molecular formula C13H16F3NO5 and a molecular weight of 323.27 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate
PubChem CID102029920
Molecular FormulaC13H16F3NO5
Molecular Weight323.27 g/mol
Exact Mass323.10
IUPAC Name1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate
SMILESCCOC(=O)/C(C#N)=C/C(CC)C(O)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H16F3NO5/c1-4-9(6-8(7-17)10(18)22-5-2)12(20,11(19)21-3)13(14,15)16/h6,9,20H,4-5H2,1-3H3/b8-6+
InChIKeyNTVMHPAFHQDXQM-SOFGYWHQSA-N
XLogP1.49
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate (CID 102029920) is 1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate is CCOC(=O)/C(C#N)=C/C(CC)C(O)(C(=O)OC)C(F)(F)F.
What is the InChIKey of 1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate?
The InChIKey is NTVMHPAFHQDXQM-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H16F3NO5/c1-4-9(6-8(7-17)10(18)22-5-2)12(20,11(19)21-3)13(14,15)16/h6,9,20H,4-5H2,1-3H3/b8-6+.
What are the key properties of 1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate?
1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate has a molecular weight of 323.27 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate is sourced from PubChem (CID 102029920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).