methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate

C13H15FO3 — CID 118307052

IUPACmethyl 5-fluoro-2-pent-4-en-2-yloxybenzoate
SMILESC=CCC(C)Oc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C13H15FO3/c1-4-5-9(2)17-12-7-6-10(14)8-11(12)13(15)16-3/h4,6-9H,1,5H2,2-3H3
InChIKeySDYDZIJIGFRBJK-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.96
Rot. Bonds5

About methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate

methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate (PubChem CID 118307052) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-pent-4-en-2-yloxybenzoate
PubChem CID118307052
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Namemethyl 5-fluoro-2-pent-4-en-2-yloxybenzoate
SMILESC=CCC(C)Oc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C13H15FO3/c1-4-5-9(2)17-12-7-6-10(14)8-11(12)13(15)16-3/h4,6-9H,1,5H2,2-3H3
InChIKeySDYDZIJIGFRBJK-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-fluoro-2-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 118318794
methyl 2-but-3-en-2-yloxy-5-fluorobenzoate
CID 170553481
methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate
CID 23614467
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 58407547
methyl 1-pent-4-en-2-yloxynaphthalene-2-carboxylate
CID 118307158
(4-fluoro-2-methoxycarbonylphenoxy)boronic acid
CID 142792846
ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429
methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
CID 130699725
methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate
CID 135304382
1-[2-(1-ethoxypropan-2-yloxy)-5-fluorophenyl]ethanone
CID 103488735
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate?
The IUPAC name of methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate (CID 118307052) is methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate.
What is the SMILES notation for methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate?
The canonical SMILES for methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate is C=CCC(C)Oc1ccc(F)cc1C(=O)OC.
What is the InChIKey of methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate?
The InChIKey is SDYDZIJIGFRBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-4-5-9(2)17-12-7-6-10(14)8-11(12)13(15)16-3/h4,6-9H,1,5H2,2-3H3.
What are the key properties of methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate?
methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate has a molecular weight of 238.26 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate is sourced from PubChem (CID 118307052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).