phenyl 2-oxopent-4-enoate

C11H10O3 — CID 68552503

IUPACphenyl 2-oxopent-4-enoate
SMILESC=CCC(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C11H10O3/c1-2-6-10(12)11(13)14-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
InChIKeyGNEUFCUTZIPGNK-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.74
Rot. Bonds4

About phenyl 2-oxopent-4-enoate

phenyl 2-oxopent-4-enoate (PubChem CID 68552503) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is phenyl 2-oxopent-4-enoate.

Molecular Properties

Compound Namephenyl 2-oxopent-4-enoate
PubChem CID68552503
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Namephenyl 2-oxopent-4-enoate
SMILESC=CCC(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C11H10O3/c1-2-6-10(12)11(13)14-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
InChIKeyGNEUFCUTZIPGNK-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-oxo-3-phenylpropanoate
CID 57172801
diphenyl oxalate;ethane
CID 162013592
1-phenoxypent-4-en-2-one
CID 62716371
buta-1,3-diene;diphenyl carbonate
CID 87173366
phenyl 2-phenoxyprop-2-enoate
CID 141223374
phenyl 2-iodoprop-2-enoate
CID 71551534
3-phenoxycarbonylbut-3-enoic acid
CID 23499954
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
phenyl prop-2-enoate;triphenylene
CID 159225619
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
phenyl N-methyl-N-prop-2-enylcarbamate
CID 66595557
2-O-chloro 1-O-phenyl oxalate
CID 54251565

Frequently Asked Questions

What is the IUPAC name of phenyl 2-oxopent-4-enoate?
The IUPAC name of phenyl 2-oxopent-4-enoate (CID 68552503) is phenyl 2-oxopent-4-enoate.
What is the SMILES notation for phenyl 2-oxopent-4-enoate?
The canonical SMILES for phenyl 2-oxopent-4-enoate is C=CCC(=O)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-oxopent-4-enoate?
The InChIKey is GNEUFCUTZIPGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-2-6-10(12)11(13)14-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2.
What are the key properties of phenyl 2-oxopent-4-enoate?
phenyl 2-oxopent-4-enoate has a molecular weight of 190.20 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-oxopent-4-enoate is sourced from PubChem (CID 68552503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).