2-phenylethenyl 2-oxobutanoate

C12H12O3 — CID 68843055

IUPAC2-phenylethenyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OC=Cc1ccccc1
InChIInChI=1S/C12H12O3/c1-2-11(13)12(14)15-9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyQUJLOJOWVSLZDB-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.18
Rot. Bonds4

About 2-phenylethenyl 2-oxobutanoate

2-phenylethenyl 2-oxobutanoate (PubChem CID 68843055) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-phenylethenyl 2-oxobutanoate.

Molecular Properties

Compound Name2-phenylethenyl 2-oxobutanoate
PubChem CID68843055
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2-phenylethenyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OC=Cc1ccccc1
InChIInChI=1S/C12H12O3/c1-2-11(13)12(14)15-9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyQUJLOJOWVSLZDB-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethenyl propanoate
CID 15502186
2-O-amino 1-O-(2-phenylethenyl) oxalate
CID 174927397
2-phenylethenyl 3-amino-2-methylbut-2-enoate
CID 175322238
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
2-phenylethenyl 3-hydroxypropanoate
CID 174401435
2-phenylethenyl (2S)-2-methylbutanoate
CID 175008334
3-oxo-3-(2-phenylethenoxy)propanoic acid
CID 89421619
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate
CID 174499204
hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 22743729

Frequently Asked Questions

What is the IUPAC name of 2-phenylethenyl 2-oxobutanoate?
The IUPAC name of 2-phenylethenyl 2-oxobutanoate (CID 68843055) is 2-phenylethenyl 2-oxobutanoate.
What is the SMILES notation for 2-phenylethenyl 2-oxobutanoate?
The canonical SMILES for 2-phenylethenyl 2-oxobutanoate is CCC(=O)C(=O)OC=Cc1ccccc1.
What is the InChIKey of 2-phenylethenyl 2-oxobutanoate?
The InChIKey is QUJLOJOWVSLZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-11(13)12(14)15-9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of 2-phenylethenyl 2-oxobutanoate?
2-phenylethenyl 2-oxobutanoate has a molecular weight of 204.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenyl 2-oxobutanoate is sourced from PubChem (CID 68843055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).