[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate

C13H16O3 — CID 101452233

IUPAC[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
SMILESCC(/C=C/COC(=O)c1ccccc1)CO
InChIInChI=1S/C13H16O3/c1-11(10-14)6-5-9-16-13(15)12-7-3-2-4-8-12/h2-8,11,14H,9-10H2,1H3/b6-5+
InChIKeyKIZBLVMYFQQESZ-AATRIKPKSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds5

About [(E)-5-hydroxy-4-methylpent-2-enyl] benzoate

[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate (PubChem CID 101452233) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(E)-5-hydroxy-4-methylpent-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
PubChem CID101452233
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
SMILESCC(/C=C/COC(=O)c1ccccc1)CO
InChIInChI=1S/C13H16O3/c1-11(10-14)6-5-9-16-13(15)12-7-3-2-4-8-12/h2-8,11,14H,9-10H2,1H3/b6-5+
InChIKeyKIZBLVMYFQQESZ-AATRIKPKSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
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

[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate
CID 10088199
[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate
CID 16717100
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
[(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate
CID 11291532
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
[(2E)-4-bromopenta-2,4-dienyl] benzoate
CID 154719815
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869

Frequently Asked Questions

What is the IUPAC name of [(E)-5-hydroxy-4-methylpent-2-enyl] benzoate?
The IUPAC name of [(E)-5-hydroxy-4-methylpent-2-enyl] benzoate (CID 101452233) is [(E)-5-hydroxy-4-methylpent-2-enyl] benzoate.
What is the SMILES notation for [(E)-5-hydroxy-4-methylpent-2-enyl] benzoate?
The canonical SMILES for [(E)-5-hydroxy-4-methylpent-2-enyl] benzoate is CC(/C=C/COC(=O)c1ccccc1)CO.
What is the InChIKey of [(E)-5-hydroxy-4-methylpent-2-enyl] benzoate?
The InChIKey is KIZBLVMYFQQESZ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O3/c1-11(10-14)6-5-9-16-13(15)12-7-3-2-4-8-12/h2-8,11,14H,9-10H2,1H3/b6-5+.
What are the key properties of [(E)-5-hydroxy-4-methylpent-2-enyl] benzoate?
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate has a molecular weight of 220.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-hydroxy-4-methylpent-2-enyl] benzoate is sourced from PubChem (CID 101452233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).