2-(but-2-enoxymethyl)-5-fluorobenzoic acid

C12H13FO3 — CID 76994570

IUPAC2-(but-2-enoxymethyl)-5-fluorobenzoic acid
SMILESCC=CCOCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H13FO3/c1-2-3-6-16-8-9-4-5-10(13)7-11(9)12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
InChIKeyGJRMHPXQLRCAPA-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.62
Rot. Bonds5

About 2-(but-2-enoxymethyl)-5-fluorobenzoic acid

2-(but-2-enoxymethyl)-5-fluorobenzoic acid (PubChem CID 76994570) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 2-(but-2-enoxymethyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(but-2-enoxymethyl)-5-fluorobenzoic acid
PubChem CID76994570
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name2-(but-2-enoxymethyl)-5-fluorobenzoic acid
SMILESCC=CCOCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H13FO3/c1-2-3-6-16-8-9-4-5-10(13)7-11(9)12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
InChIKeyGJRMHPXQLRCAPA-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.62
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

5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid
CID 76994576
5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid
CID 63292747
2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone
CID 76938295
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 82793146
2-(2-cyclopropylethoxymethyl)-5-fluorobenzoic acid
CID 106206460
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
CID 63292963
5-fluoro-2-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 63292655
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277273
3-(but-2-enoxymethyl)furan-2-carboxylic acid
CID 76938194
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid
CID 63292656

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-enoxymethyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(but-2-enoxymethyl)-5-fluorobenzoic acid (CID 76994570) is 2-(but-2-enoxymethyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(but-2-enoxymethyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(but-2-enoxymethyl)-5-fluorobenzoic acid is CC=CCOCc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(but-2-enoxymethyl)-5-fluorobenzoic acid?
The InChIKey is GJRMHPXQLRCAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-2-3-6-16-8-9-4-5-10(13)7-11(9)12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15).
What are the key properties of 2-(but-2-enoxymethyl)-5-fluorobenzoic acid?
2-(but-2-enoxymethyl)-5-fluorobenzoic acid has a molecular weight of 224.23 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-enoxymethyl)-5-fluorobenzoic acid is sourced from PubChem (CID 76994570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).