diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate

C12H16F2O6 — CID 10493997

IUPACdiethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate
SMILESCCOC(=O)/C(OC)=C(F)\C(F)=C(\OC)C(=O)OCC
InChIInChI=1S/C12H16F2O6/c1-5-19-11(15)9(17-3)7(13)8(14)10(18-4)12(16)20-6-2/h5-6H2,1-4H3/b9-7-,10-8-
InChIKeySCOAKJGNDYSCSX-XOHWUJONSA-N
MW294.25 g/mol
LogP1.77
Rot. Bonds7

About diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate

diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate (PubChem CID 10493997) has the molecular formula C12H16F2O6 and a molecular weight of 294.25 g/mol. Its IUPAC name is diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate
PubChem CID10493997
Molecular FormulaC12H16F2O6
Molecular Weight294.25 g/mol
Exact Mass294.09
IUPAC Namediethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate
SMILESCCOC(=O)/C(OC)=C(F)\C(F)=C(\OC)C(=O)OCC
InChIInChI=1S/C12H16F2O6/c1-5-19-11(15)9(17-3)7(13)8(14)10(18-4)12(16)20-6-2/h5-6H2,1-4H3/b9-7-,10-8-
InChIKeySCOAKJGNDYSCSX-XOHWUJONSA-N
XLogP1.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
Methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate
CID 10846191
2-(Trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate
CID 134932235
Ethyl 5,6-dihydro-2-trifluoromethyl-1,4-dioxin-3-carboxylate
CID 10704412
diethyl (E)-2-(2,2-difluoropropoxy)but-2-enedioate
CID 118048837
diethyl (E)-2-(2,2-difluorobutoxy)but-2-enedioate
CID 118048853
Diethyl 2-(2,2-difluoropropoxy)but-2-enedioate
CID 123802405
diethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 145679265
ethyl (2Z)-3-methyl-1,4,8,11-tetraoxacyclotetradec-2-ene-2-carboxylate
CID 135041430
Diethyl 2-(2-ethoxy-2-oxoethoxy)-3-fluorobut-2-enedioate
CID 85573236
ethyl (Z)-2-acetyloxy-4,4,4-trifluorobut-2-enoate
CID 102451584
3,4-Diethoxy-5-methylidenefuran-2-one
CID 10330020

Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate?
The IUPAC name of diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate (CID 10493997) is diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate.
What is the SMILES notation for diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate?
The canonical SMILES for diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate is CCOC(=O)/C(OC)=C(F)\C(F)=C(\OC)C(=O)OCC.
What is the InChIKey of diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate?
The InChIKey is SCOAKJGNDYSCSX-XOHWUJONSA-N. The full InChI is InChI=1S/C12H16F2O6/c1-5-19-11(15)9(17-3)7(13)8(14)10(18-4)12(16)20-6-2/h5-6H2,1-4H3/b9-7-,10-8-.
What are the key properties of diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate?
diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate has a molecular weight of 294.25 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate is sourced from PubChem (CID 10493997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).