ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate

C14H21F3O4 — CID 11045107

IUPACethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\CC(OCC)OCC)C(F)(F)F
InChIInChI=1S/C14H21F3O4/c1-4-19-12(18)10-11(14(15,16)17)8-7-9-13(20-5-2)21-6-3/h7-8,10,13H,4-6,9H2,1-3H3/b8-7+,11-10+
InChIKeyLQJZZJAJGXQFMA-ZDVGBALWSA-N
MW310.31 g/mol
LogP3.38
Rot. Bonds9

About ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate

ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate (PubChem CID 11045107) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate
PubChem CID11045107
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Nameethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\CC(OCC)OCC)C(F)(F)F
InChIInChI=1S/C14H21F3O4/c1-4-19-12(18)10-11(14(15,16)17)8-7-9-13(20-5-2)21-6-3/h7-8,10,13H,4-6,9H2,1-3H3/b8-7+,11-10+
InChIKeyLQJZZJAJGXQFMA-ZDVGBALWSA-N
XLogP3.38
TPSA44.76 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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate
CID 59939867
ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
CID 89438203
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380
ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
CID 21437517
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate
CID 11196021
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(E)-5,5-diethoxypent-2-en-1-ol
CID 12533995
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate (CID 11045107) is ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate is CCOC(=O)/C=C(\C=C\CC(OCC)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate?
The InChIKey is LQJZZJAJGXQFMA-ZDVGBALWSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-4-19-12(18)10-11(14(15,16)17)8-7-9-13(20-5-2)21-6-3/h7-8,10,13H,4-6,9H2,1-3H3/b8-7+,11-10+.
What are the key properties of ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate?
ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate has a molecular weight of 310.31 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate is sourced from PubChem (CID 11045107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).