(2-hydroxy-4-oxopent-2-en-3-yl) benzoate

C12H12O4 — CID 70385266

IUPAC(2-hydroxy-4-oxopent-2-en-3-yl) benzoate
SMILESCC(=O)C(OC(=O)c1ccccc1)=C(C)O
InChIInChI=1S/C12H12O4/c1-8(13)11(9(2)14)16-12(15)10-6-4-3-5-7-10/h3-7,13H,1-2H3
InChIKeyLBQHVIJSYDIIAO-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.22
Rot. Bonds3

About (2-hydroxy-4-oxopent-2-en-3-yl) benzoate

(2-hydroxy-4-oxopent-2-en-3-yl) benzoate (PubChem CID 70385266) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2-hydroxy-4-oxopent-2-en-3-yl) benzoate.

Molecular Properties

Compound Name(2-hydroxy-4-oxopent-2-en-3-yl) benzoate
PubChem CID70385266
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(2-hydroxy-4-oxopent-2-en-3-yl) benzoate
SMILESCC(=O)C(OC(=O)c1ccccc1)=C(C)O
InChIInChI=1S/C12H12O4/c1-8(13)11(9(2)14)16-12(15)10-6-4-3-5-7-10/h3-7,13H,1-2H3
InChIKeyLBQHVIJSYDIIAO-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate
CID 19873351
CID 162308474
CID 162308474
iron;2-oxopropanoyl benzoate
CID 174449626
3-oxobut-1-en-2-yl benzoate
CID 12671077
benzoyl benzoate;methylperoxymethane
CID 88758305
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
benzoyl benzenecarboperoxoate;1-phenylethanone
CID 158043567
benzoyl benzoate;benzoyl chloride
CID 157050310
[(Z)-4-hydroxybut-2-en-2-yl] benzoate
CID 89246764
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-oxopent-2-en-3-yl) benzoate?
The IUPAC name of (2-hydroxy-4-oxopent-2-en-3-yl) benzoate (CID 70385266) is (2-hydroxy-4-oxopent-2-en-3-yl) benzoate.
What is the SMILES notation for (2-hydroxy-4-oxopent-2-en-3-yl) benzoate?
The canonical SMILES for (2-hydroxy-4-oxopent-2-en-3-yl) benzoate is CC(=O)C(OC(=O)c1ccccc1)=C(C)O.
What is the InChIKey of (2-hydroxy-4-oxopent-2-en-3-yl) benzoate?
The InChIKey is LBQHVIJSYDIIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8(13)11(9(2)14)16-12(15)10-6-4-3-5-7-10/h3-7,13H,1-2H3.
What are the key properties of (2-hydroxy-4-oxopent-2-en-3-yl) benzoate?
(2-hydroxy-4-oxopent-2-en-3-yl) benzoate has a molecular weight of 220.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-oxopent-2-en-3-yl) benzoate is sourced from PubChem (CID 70385266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).