(5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate

C13H15FO4 — CID 67756302

IUPAC(5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate
SMILESC=C(COC(=O)c1ccccc1)CC(O)C(O)F
InChIInChI=1S/C13H15FO4/c1-9(7-11(15)12(14)16)8-18-13(17)10-5-3-2-4-6-10/h2-6,11-12,15-16H,1,7-8H2
InChIKeyZEOBGHYLTVZWEX-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.44
Rot. Bonds6

About (5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate

(5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate (PubChem CID 67756302) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is (5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate.

Molecular Properties

Compound Name(5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate
PubChem CID67756302
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name(5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate
SMILESC=C(COC(=O)c1ccccc1)CC(O)C(O)F
InChIInChI=1S/C13H15FO4/c1-9(7-11(15)12(14)16)8-18-13(17)10-5-3-2-4-6-10/h2-6,11-12,15-16H,1,7-8H2
InChIKeyZEOBGHYLTVZWEX-UHFFFAOYSA-N
XLogP1.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-2-methylidenebutyl) benzoate
CID 11160042
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
2-benzoyloxyethyl benzoate;ethene
CID 67969171
phenacyl 4-aminobenzoate
CID 781350
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
CID 172688243
CID 172688243
[2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate
CID 89294794
(4,4,4-trifluoro-2-oxobutyl) benzoate
CID 132573578
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate
CID 118915907

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate?
The IUPAC name of (5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate (CID 67756302) is (5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate.
What is the SMILES notation for (5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate?
The canonical SMILES for (5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate is C=C(COC(=O)c1ccccc1)CC(O)C(O)F.
What is the InChIKey of (5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate?
The InChIKey is ZEOBGHYLTVZWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-9(7-11(15)12(14)16)8-18-13(17)10-5-3-2-4-6-10/h2-6,11-12,15-16H,1,7-8H2.
What are the key properties of (5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate?
(5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate has a molecular weight of 254.26 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate is sourced from PubChem (CID 67756302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).