2-but-3-enoxy-6-fluorobenzoic acid

C11H11FO3 — CID 79511653

IUPAC2-but-3-enoxy-6-fluorobenzoic acid
SMILESC=CCCOc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H11FO3/c1-2-3-7-15-9-6-4-5-8(12)10(9)11(13)14/h2,4-6H,1,3,7H2,(H,13,14)
InChIKeyIIJFYBQINUHIDC-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.48
Rot. Bonds5

About 2-but-3-enoxy-6-fluorobenzoic acid

2-but-3-enoxy-6-fluorobenzoic acid (PubChem CID 79511653) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 2-but-3-enoxy-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-but-3-enoxy-6-fluorobenzoic acid
PubChem CID79511653
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name2-but-3-enoxy-6-fluorobenzoic acid
SMILESC=CCCOc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H11FO3/c1-2-3-7-15-9-6-4-5-8(12)10(9)11(13)14/h2,4-6H,1,3,7H2,(H,13,14)
InChIKeyIIJFYBQINUHIDC-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-fluoro-6-propoxybenzoic acid
CID 142472968
2-fluoro-6-(2-methylsulfanylethoxy)benzoic acid
CID 107013890
2-fluoro-6-(3-hydroxybutoxy)benzoic acid
CID 107014139
2-fluoro-6-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107014003
2-fluoro-6-[(4-fluorophenyl)methoxy]benzoic acid
CID 104651324
2-fluoro-6-[3-[methyl(propan-2-yl)amino]propoxy]benzoic acid
CID 170368192
2-[(2-chloro-3-fluorophenyl)methoxy]-6-fluorobenzoic acid
CID 104651365
2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 79510932
2-fluoro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107014133
2,6-bis(2-hydroxyethoxy)benzoic acid
CID 54256937
2-bromo-1,3-bis(but-3-enoxy)benzene
CID 11077332
2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid
CID 107014105

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-6-fluorobenzoic acid?
The IUPAC name of 2-but-3-enoxy-6-fluorobenzoic acid (CID 79511653) is 2-but-3-enoxy-6-fluorobenzoic acid.
What is the SMILES notation for 2-but-3-enoxy-6-fluorobenzoic acid?
The canonical SMILES for 2-but-3-enoxy-6-fluorobenzoic acid is C=CCCOc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-but-3-enoxy-6-fluorobenzoic acid?
The InChIKey is IIJFYBQINUHIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-2-3-7-15-9-6-4-5-8(12)10(9)11(13)14/h2,4-6H,1,3,7H2,(H,13,14).
What are the key properties of 2-but-3-enoxy-6-fluorobenzoic acid?
2-but-3-enoxy-6-fluorobenzoic acid has a molecular weight of 210.20 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-6-fluorobenzoic acid is sourced from PubChem (CID 79511653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).