(4-methyl-2-oxopent-3-enyl) benzoate

C13H14O3 — CID 102183557

IUPAC(4-methyl-2-oxopent-3-enyl) benzoate
SMILESCC(C)=CC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-10(2)8-12(14)9-16-13(15)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyUCWRSUVGYBWGCS-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.38
Rot. Bonds4

About (4-methyl-2-oxopent-3-enyl) benzoate

(4-methyl-2-oxopent-3-enyl) benzoate (PubChem CID 102183557) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (4-methyl-2-oxopent-3-enyl) benzoate.

Molecular Properties

Compound Name(4-methyl-2-oxopent-3-enyl) benzoate
PubChem CID102183557
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(4-methyl-2-oxopent-3-enyl) benzoate
SMILESCC(C)=CC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-10(2)8-12(14)9-16-13(15)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyUCWRSUVGYBWGCS-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Methyl Benzoate
CID 7150
Dipentyl phthalate
CID 8561
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Dipropyl phthalate
CID 8559
Dihexyl phthalate
CID 6786
Hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxopent-3-enyl) benzoate?
The IUPAC name of (4-methyl-2-oxopent-3-enyl) benzoate (CID 102183557) is (4-methyl-2-oxopent-3-enyl) benzoate.
What is the SMILES notation for (4-methyl-2-oxopent-3-enyl) benzoate?
The canonical SMILES for (4-methyl-2-oxopent-3-enyl) benzoate is CC(C)=CC(=O)COC(=O)c1ccccc1.
What is the InChIKey of (4-methyl-2-oxopent-3-enyl) benzoate?
The InChIKey is UCWRSUVGYBWGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10(2)8-12(14)9-16-13(15)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of (4-methyl-2-oxopent-3-enyl) benzoate?
(4-methyl-2-oxopent-3-enyl) benzoate 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 (4-methyl-2-oxopent-3-enyl) benzoate is sourced from PubChem (CID 102183557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).