(4-ethenylphenyl) 4-oxopentanoate

C13H14O3 — CID 59301728

IUPAC(4-ethenylphenyl) 4-oxopentanoate
SMILESC=Cc1ccc(OC(=O)CCC(C)=O)cc1
InChIInChI=1S/C13H14O3/c1-3-11-5-7-12(8-6-11)16-13(15)9-4-10(2)14/h3,5-8H,1,4,9H2,2H3
InChIKeyQLSNJCNSSVIXQU-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.60
Rot. Bonds5

About (4-ethenylphenyl) 4-oxopentanoate

(4-ethenylphenyl) 4-oxopentanoate (PubChem CID 59301728) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (4-ethenylphenyl) 4-oxopentanoate.

Molecular Properties

Compound Name(4-ethenylphenyl) 4-oxopentanoate
PubChem CID59301728
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(4-ethenylphenyl) 4-oxopentanoate
SMILESC=Cc1ccc(OC(=O)CCC(C)=O)cc1
InChIInChI=1S/C13H14O3/c1-3-11-5-7-12(8-6-11)16-13(15)9-4-10(2)14/h3,5-8H,1,4,9H2,2H3
InChIKeyQLSNJCNSSVIXQU-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
[4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane
CID 142613029
(4-ethenylphenyl) acetate;oxirane
CID 158488844
bis(4-methylphenyl) butanedioate
CID 14740597
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
(4-ethenylphenyl) acetate;(4-ethenylphenyl)methyl acetate
CID 158634660
4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid
CID 141386964
4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate
CID 87179064
1-(4-ethenylphenyl)propan-2-one
CID 70398942
(Z)-4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934916

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) 4-oxopentanoate?
The IUPAC name of (4-ethenylphenyl) 4-oxopentanoate (CID 59301728) is (4-ethenylphenyl) 4-oxopentanoate.
What is the SMILES notation for (4-ethenylphenyl) 4-oxopentanoate?
The canonical SMILES for (4-ethenylphenyl) 4-oxopentanoate is C=Cc1ccc(OC(=O)CCC(C)=O)cc1.
What is the InChIKey of (4-ethenylphenyl) 4-oxopentanoate?
The InChIKey is QLSNJCNSSVIXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-11-5-7-12(8-6-11)16-13(15)9-4-10(2)14/h3,5-8H,1,4,9H2,2H3.
What are the key properties of (4-ethenylphenyl) 4-oxopentanoate?
(4-ethenylphenyl) 4-oxopentanoate has a molecular weight of 218.25 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) 4-oxopentanoate is sourced from PubChem (CID 59301728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).