dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate

C8H9FO4 — CID 10419960

IUPACdimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate
SMILESCOC(=O)/C=C\C=C(\F)C(=O)OC
InChIInChI=1S/C8H9FO4/c1-12-7(10)5-3-4-6(9)8(11)13-2/h3-5H,1-2H3/b5-3-,6-4+
InChIKeyVQGMBXDWSAUIND-CIIODKQPSA-N
MW188.15 g/mol
LogP0.74
Rot. Bonds3

About dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate

dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate (PubChem CID 10419960) has the molecular formula C8H9FO4 and a molecular weight of 188.15 g/mol. Its IUPAC name is dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate
PubChem CID10419960
Molecular FormulaC8H9FO4
Molecular Weight188.15 g/mol
Exact Mass188.05
IUPAC Namedimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate
SMILESCOC(=O)/C=C\C=C(\F)C(=O)OC
InChIInChI=1S/C8H9FO4/c1-12-7(10)5-3-4-6(9)8(11)13-2/h3-5H,1-2H3/b5-3-,6-4+
InChIKeyVQGMBXDWSAUIND-CIIODKQPSA-N
XLogP0.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate
CID 89224166
trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate
CID 11425258
6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
CID 72725941
(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate
CID 122706191
methyl 3-chloro-2-fluoroprop-2-enoate
CID 71377528
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
CID 160615105
CID 160615105
(2Z,4E,6Z,8E,10Z,12E,14Z,16Z,18Z)-20-methoxy-4,8,12,16-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 92532880
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate?
The IUPAC name of dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate (CID 10419960) is dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate.
What is the SMILES notation for dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate?
The canonical SMILES for dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate is COC(=O)/C=C\C=C(\F)C(=O)OC.
What is the InChIKey of dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate?
The InChIKey is VQGMBXDWSAUIND-CIIODKQPSA-N. The full InChI is InChI=1S/C8H9FO4/c1-12-7(10)5-3-4-6(9)8(11)13-2/h3-5H,1-2H3/b5-3-,6-4+.
What are the key properties of dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate?
dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate has a molecular weight of 188.15 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate is sourced from PubChem (CID 10419960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).