methyl 4-fluoro-2-methylbut-2-enoate

C6H9FO2 — CID 123922984

IUPACmethyl 4-fluoro-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCF
InChIInChI=1S/C6H9FO2/c1-5(3-4-7)6(8)9-2/h3H,4H2,1-2H3
InChIKeyUBOFNZRETVXMGS-UHFFFAOYSA-N
MW132.13 g/mol
LogP1.08
Rot. Bonds2

About methyl 4-fluoro-2-methylbut-2-enoate

methyl 4-fluoro-2-methylbut-2-enoate (PubChem CID 123922984) has the molecular formula C6H9FO2 and a molecular weight of 132.13 g/mol. Its IUPAC name is methyl 4-fluoro-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-methylbut-2-enoate
PubChem CID123922984
Molecular FormulaC6H9FO2
Molecular Weight132.13 g/mol
Exact Mass132.06
IUPAC Namemethyl 4-fluoro-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCF
InChIInChI=1S/C6H9FO2/c1-5(3-4-7)6(8)9-2/h3H,4H2,1-2H3
InChIKeyUBOFNZRETVXMGS-UHFFFAOYSA-N
XLogP1.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.13
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citraconic Anhydrides
CID 12012
Ethyl 3,3-dimethylacrylate
CID 12516
2-Butenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5323652
Ethyl tiglate
CID 5281163
Ethyl 2-methylbut-2-enoate
CID 108343
Allyl tiglate
CID 5364729
Methyl 3-methyl-2-butenoate
CID 13546
3-Methyl-2(5H)-furanone
CID 30945
2-Methylallyl 2-methylisocrotonate
CID 6437425
2-Butenoic acid, 2-methyl-, propyl ester, (Z)-
CID 6437044
Dimethyl mesaconate
CID 5280755
Methyl (2Z)-2-methyl-2-butenoate
CID 5356352

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-methylbut-2-enoate?
The IUPAC name of methyl 4-fluoro-2-methylbut-2-enoate (CID 123922984) is methyl 4-fluoro-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-fluoro-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-fluoro-2-methylbut-2-enoate is COC(=O)C(C)=CCF.
What is the InChIKey of methyl 4-fluoro-2-methylbut-2-enoate?
The InChIKey is UBOFNZRETVXMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO2/c1-5(3-4-7)6(8)9-2/h3H,4H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-methylbut-2-enoate?
methyl 4-fluoro-2-methylbut-2-enoate has a molecular weight of 132.13 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-methylbut-2-enoate is sourced from PubChem (CID 123922984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).