[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate

C13H12O4 — CID 72521598

IUPAC[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(O)=CC(C)=O)cc1
InChIInChI=1S/C13H12O4/c1-3-13(16)17-11-6-4-10(5-7-11)12(15)8-9(2)14/h3-8,15H,1H2,2H3
InChIKeyUOLYZOBSNXHCFK-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.27
Rot. Bonds4

About [4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate

[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate (PubChem CID 72521598) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is [4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate
PubChem CID72521598
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(O)=CC(C)=O)cc1
InChIInChI=1S/C13H12O4/c1-3-13(16)17-11-6-4-10(5-7-11)12(15)8-9(2)14/h3-8,15H,1H2,2H3
InChIKeyUOLYZOBSNXHCFK-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.27
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate
CID 21130962
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
(4-propanoylphenyl) prop-2-enoate
CID 86070287
[4-(4-benzoylphenoxy)carbonyloxyphenyl] prop-2-enoate
CID 151151993
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
CID 175049722
[4-(4-bromobenzoyl)phenyl] prop-2-enoate
CID 67394017
6-prop-2-enoyloxynaphthalene-2-carboxylic acid;hydrochloride
CID 66781745
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one
CID 27280853
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate?
The IUPAC name of [4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate (CID 72521598) is [4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C(O)=CC(C)=O)cc1.
What is the InChIKey of [4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate?
The InChIKey is UOLYZOBSNXHCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-13(16)17-11-6-4-10(5-7-11)12(15)8-9(2)14/h3-8,15H,1H2,2H3.
What are the key properties of [4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate?
[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate has a molecular weight of 232.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate is sourced from PubChem (CID 72521598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).