[(E)-2-hydroxypent-3-enyl] benzoate

C12H14O3 — CID 101488122

IUPAC[(E)-2-hydroxypent-3-enyl] benzoate
SMILESC/C=C/C(O)COC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-2-6-11(13)9-15-12(14)10-7-4-3-5-8-10/h2-8,11,13H,9H2,1H3/b6-2+
InChIKeyMFYMSEABOYFDBX-QHHAFSJGSA-N
MW206.24 g/mol
LogP1.78
Rot. Bonds4

About [(E)-2-hydroxypent-3-enyl] benzoate

[(E)-2-hydroxypent-3-enyl] benzoate (PubChem CID 101488122) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [(E)-2-hydroxypent-3-enyl] benzoate.

Molecular Properties

Compound Name[(E)-2-hydroxypent-3-enyl] benzoate
PubChem CID101488122
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[(E)-2-hydroxypent-3-enyl] benzoate
SMILESC/C=C/C(O)COC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-2-6-11(13)9-15-12(14)10-7-4-3-5-8-10/h2-8,11,13H,9H2,1H3/b6-2+
InChIKeyMFYMSEABOYFDBX-QHHAFSJGSA-N
XLogP1.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(E)-but-2-enyl] benzoate
CID 5352600
[(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
[(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate
CID 102328631
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-phenylpropyl] benzoate
CID 101021839

Frequently Asked Questions

What is the IUPAC name of [(E)-2-hydroxypent-3-enyl] benzoate?
The IUPAC name of [(E)-2-hydroxypent-3-enyl] benzoate (CID 101488122) is [(E)-2-hydroxypent-3-enyl] benzoate.
What is the SMILES notation for [(E)-2-hydroxypent-3-enyl] benzoate?
The canonical SMILES for [(E)-2-hydroxypent-3-enyl] benzoate is C/C=C/C(O)COC(=O)c1ccccc1.
What is the InChIKey of [(E)-2-hydroxypent-3-enyl] benzoate?
The InChIKey is MFYMSEABOYFDBX-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-6-11(13)9-15-12(14)10-7-4-3-5-8-10/h2-8,11,13H,9H2,1H3/b6-2+.
What are the key properties of [(E)-2-hydroxypent-3-enyl] benzoate?
[(E)-2-hydroxypent-3-enyl] benzoate has a molecular weight of 206.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-hydroxypent-3-enyl] benzoate is sourced from PubChem (CID 101488122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).