[(Z)-4-hydroxybut-2-en-2-yl] benzoate

C11H12O3 — CID 89246764

IUPAC[(Z)-4-hydroxybut-2-en-2-yl] benzoate
SMILESC/C(=C/CO)OC(=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-9(7-8-12)14-11(13)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3/b9-7-
InChIKeyYELJVAVIRGLYPO-CLFYSBASSA-N
MW192.21 g/mol
LogP1.74
Rot. Bonds3

About [(Z)-4-hydroxybut-2-en-2-yl] benzoate

[(Z)-4-hydroxybut-2-en-2-yl] benzoate (PubChem CID 89246764) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is [(Z)-4-hydroxybut-2-en-2-yl] benzoate.

Molecular Properties

Compound Name[(Z)-4-hydroxybut-2-en-2-yl] benzoate
PubChem CID89246764
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name[(Z)-4-hydroxybut-2-en-2-yl] benzoate
SMILESC/C(=C/CO)OC(=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-9(7-8-12)14-11(13)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3/b9-7-
InChIKeyYELJVAVIRGLYPO-CLFYSBASSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-iminopent-2-en-2-yl] benzoate
CID 123619946
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
iron;2-oxopropanoyl benzoate
CID 174449626
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate
CID 169006940
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
3-oxobut-1-en-2-yl benzoate
CID 12671077
(2-hydroxy-4-oxopent-2-en-3-yl) benzoate
CID 70385266
oxaldehydoyl benzoate
CID 54378501
[(E)-but-2-enoyl] benzoate
CID 87397529

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxybut-2-en-2-yl] benzoate?
The IUPAC name of [(Z)-4-hydroxybut-2-en-2-yl] benzoate (CID 89246764) is [(Z)-4-hydroxybut-2-en-2-yl] benzoate.
What is the SMILES notation for [(Z)-4-hydroxybut-2-en-2-yl] benzoate?
The canonical SMILES for [(Z)-4-hydroxybut-2-en-2-yl] benzoate is C/C(=C/CO)OC(=O)c1ccccc1.
What is the InChIKey of [(Z)-4-hydroxybut-2-en-2-yl] benzoate?
The InChIKey is YELJVAVIRGLYPO-CLFYSBASSA-N. The full InChI is InChI=1S/C11H12O3/c1-9(7-8-12)14-11(13)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3/b9-7-.
What are the key properties of [(Z)-4-hydroxybut-2-en-2-yl] benzoate?
[(Z)-4-hydroxybut-2-en-2-yl] benzoate has a molecular weight of 192.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxybut-2-en-2-yl] benzoate is sourced from PubChem (CID 89246764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).