diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate

C14H21F3O4 — CID 10662716

IUPACdiethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate
SMILESCCCCC(/C=C(\F)C(=O)OCC)C(F)(F)C(=O)OCC
InChIInChI=1S/C14H21F3O4/c1-4-7-8-10(9-11(15)12(18)20-5-2)14(16,17)13(19)21-6-3/h9-10H,4-8H2,1-3H3/b11-9-
InChIKeyZFFGGOQPTVPMSB-LUAWRHEFSA-N
MW310.31 g/mol
LogP3.41
Rot. Bonds9

About diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate

diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate (PubChem CID 10662716) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate
PubChem CID10662716
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Namediethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate
SMILESCCCCC(/C=C(\F)C(=O)OCC)C(F)(F)C(=O)OCC
InChIInChI=1S/C14H21F3O4/c1-4-7-8-10(9-11(15)12(18)20-5-2)14(16,17)13(19)21-6-3/h9-10H,4-8H2,1-3H3/b11-9-
InChIKeyZFFGGOQPTVPMSB-LUAWRHEFSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate?
The IUPAC name of diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate (CID 10662716) is diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate.
What is the SMILES notation for diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate?
The canonical SMILES for diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate is CCCCC(/C=C(\F)C(=O)OCC)C(F)(F)C(=O)OCC.
What is the InChIKey of diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate?
The InChIKey is ZFFGGOQPTVPMSB-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-4-7-8-10(9-11(15)12(18)20-5-2)14(16,17)13(19)21-6-3/h9-10H,4-8H2,1-3H3/b11-9-.
What are the key properties of diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate?
diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate has a molecular weight of 310.31 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate is sourced from PubChem (CID 10662716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).