2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate

C13H14O3 — CID 10584906

IUPAC2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate
SMILESC=CC(C)(C)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-4-13(2,3)16-12(15)11(14)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3
InChIKeyYVDJSGUZLRYNHL-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.38
Rot. Bonds4

About 2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate

2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate (PubChem CID 10584906) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate
PubChem CID10584906
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate
SMILESC=CC(C)(C)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-4-13(2,3)16-12(15)11(14)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3
InChIKeyYVDJSGUZLRYNHL-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate?
The IUPAC name of 2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate (CID 10584906) is 2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate?
The canonical SMILES for 2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate is C=CC(C)(C)OC(=O)C(=O)c1ccccc1.
What is the InChIKey of 2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate?
The InChIKey is YVDJSGUZLRYNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-13(2,3)16-12(15)11(14)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate?
2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate has a molecular weight of 218.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate is sourced from PubChem (CID 10584906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).