methyl 2-(1-fluoroethenyl)but-2-enoate

C7H9FO2 — CID 123287589

IUPACmethyl 2-(1-fluoroethenyl)but-2-enoate
SMILESC=C(F)C(=CC)C(=O)OC
InChIInChI=1S/C7H9FO2/c1-4-6(5(2)8)7(9)10-3/h4H,2H2,1,3H3
InChIKeyVDZVSTRDPUQGSX-UHFFFAOYSA-N
MW144.14 g/mol
LogP1.59
Rot. Bonds2

About methyl 2-(1-fluoroethenyl)but-2-enoate

methyl 2-(1-fluoroethenyl)but-2-enoate (PubChem CID 123287589) has the molecular formula C7H9FO2 and a molecular weight of 144.14 g/mol. Its IUPAC name is methyl 2-(1-fluoroethenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-(1-fluoroethenyl)but-2-enoate
PubChem CID123287589
Molecular FormulaC7H9FO2
Molecular Weight144.14 g/mol
Exact Mass144.06
IUPAC Namemethyl 2-(1-fluoroethenyl)but-2-enoate
SMILESC=C(F)C(=CC)C(=O)OC
InChIInChI=1S/C7H9FO2/c1-4-6(5(2)8)7(9)10-3/h4H,2H2,1,3H3
InChIKeyVDZVSTRDPUQGSX-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.14
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethenyl-3-methylbut-2-enoate
CID 13759246
Methyl cyclopenta-1,4-diene-1-carboxylate
CID 12103562
diethyl (Z)-2-ethenyl-3-fluorobut-2-enedioate
CID 10965919
diethyl (E)-2-ethenyl-3-fluorobut-2-enedioate
CID 11275956
methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate
CID 13397639
Methyl 4-fluoro-2-methylhexa-2,4-dienoate
CID 73181446
methyl (E)-2-(1-fluoroethenyl)-3-iodobut-2-enoate
CID 89665664
Methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate
CID 90771749
Methyl 2-ethylidene-3-fluoropent-3-enoate
CID 123913085
Methyl 4-fluoro-2-methylbut-2-enoate
CID 123922984
methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate
CID 129191016
methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate
CID 139520404

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-fluoroethenyl)but-2-enoate?
The IUPAC name of methyl 2-(1-fluoroethenyl)but-2-enoate (CID 123287589) is methyl 2-(1-fluoroethenyl)but-2-enoate.
What is the SMILES notation for methyl 2-(1-fluoroethenyl)but-2-enoate?
The canonical SMILES for methyl 2-(1-fluoroethenyl)but-2-enoate is C=C(F)C(=CC)C(=O)OC.
What is the InChIKey of methyl 2-(1-fluoroethenyl)but-2-enoate?
The InChIKey is VDZVSTRDPUQGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO2/c1-4-6(5(2)8)7(9)10-3/h4H,2H2,1,3H3.
What are the key properties of methyl 2-(1-fluoroethenyl)but-2-enoate?
methyl 2-(1-fluoroethenyl)but-2-enoate has a molecular weight of 144.14 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-fluoroethenyl)but-2-enoate is sourced from PubChem (CID 123287589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).