1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate

C10H13F3O4 — CID 23048034

IUPAC1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCC(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-2-3-6-16-8(14)4-5-9(15)17-7-10(11,12)13/h4-5H,2-3,6-7H2,1H3/b5-4+
InChIKeyJQLKQFVALOLEOG-SNAWJCMRSA-N
MW254.20 g/mol
LogP1.99
Rot. Bonds6

About 1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate

1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate (PubChem CID 23048034) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is 1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate
PubChem CID23048034
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Name1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCC(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-2-3-6-16-8(14)4-5-9(15)17-7-10(11,12)13/h4-5H,2-3,6-7H2,1H3/b5-4+
InChIKeyJQLKQFVALOLEOG-SNAWJCMRSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate (CID 23048034) is 1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate is CCCCOC(=O)/C=C/C(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate?
The InChIKey is JQLKQFVALOLEOG-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-2-3-6-16-8(14)4-5-9(15)17-7-10(11,12)13/h4-5H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of 1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate?
1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate has a molecular weight of 254.20 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(2,2,2-trifluoroethyl) (E)-but-2-enedioate is sourced from PubChem (CID 23048034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).