3-fluoro-4-pent-4-enoxybenzoic acid

C12H13FO3 — CID 79113489

IUPAC3-fluoro-4-pent-4-enoxybenzoic acid
SMILESC=CCCCOc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H13FO3/c1-2-3-4-7-16-11-6-5-9(12(14)15)8-10(11)13/h2,5-6,8H,1,3-4,7H2,(H,14,15)
InChIKeyNWMIFHFIJKKSFI-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.87
Rot. Bonds6

About 3-fluoro-4-pent-4-enoxybenzoic acid

3-fluoro-4-pent-4-enoxybenzoic acid (PubChem CID 79113489) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-fluoro-4-pent-4-enoxybenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-pent-4-enoxybenzoic acid
PubChem CID79113489
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name3-fluoro-4-pent-4-enoxybenzoic acid
SMILESC=CCCCOc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H13FO3/c1-2-3-4-7-16-11-6-5-9(12(14)15)8-10(11)13/h2,5-6,8H,1,3-4,7H2,(H,14,15)
InChIKeyNWMIFHFIJKKSFI-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.87
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

3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
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CID 43833889
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid
CID 102255474
[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
CID 89430936
N-[(3-fluoro-4-pent-4-enoxyphenyl)methyl]ethanamine
CID 107686829
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pent-4-enoxybenzoic acid?
The IUPAC name of 3-fluoro-4-pent-4-enoxybenzoic acid (CID 79113489) is 3-fluoro-4-pent-4-enoxybenzoic acid.
What is the SMILES notation for 3-fluoro-4-pent-4-enoxybenzoic acid?
The canonical SMILES for 3-fluoro-4-pent-4-enoxybenzoic acid is C=CCCCOc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-pent-4-enoxybenzoic acid?
The InChIKey is NWMIFHFIJKKSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-2-3-4-7-16-11-6-5-9(12(14)15)8-10(11)13/h2,5-6,8H,1,3-4,7H2,(H,14,15).
What are the key properties of 3-fluoro-4-pent-4-enoxybenzoic acid?
3-fluoro-4-pent-4-enoxybenzoic acid has a molecular weight of 224.23 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pent-4-enoxybenzoic acid is sourced from PubChem (CID 79113489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).