(4-acetyl-3-ethenyl-5-oxohexyl) benzoate

C17H20O4 — CID 146161648

IUPAC(4-acetyl-3-ethenyl-5-oxohexyl) benzoate
SMILESC=CC(CCOC(=O)c1ccccc1)C(C(C)=O)C(C)=O
InChIInChI=1S/C17H20O4/c1-4-14(16(12(2)18)13(3)19)10-11-21-17(20)15-8-6-5-7-9-15/h4-9,14,16H,1,10-11H2,2-3H3
InChIKeyLWHYCBAMVAIJGG-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.83
Rot. Bonds8

About (4-acetyl-3-ethenyl-5-oxohexyl) benzoate

(4-acetyl-3-ethenyl-5-oxohexyl) benzoate (PubChem CID 146161648) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (4-acetyl-3-ethenyl-5-oxohexyl) benzoate.

Molecular Properties

Compound Name(4-acetyl-3-ethenyl-5-oxohexyl) benzoate
PubChem CID146161648
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(4-acetyl-3-ethenyl-5-oxohexyl) benzoate
SMILESC=CC(CCOC(=O)c1ccccc1)C(C(C)=O)C(C)=O
InChIInChI=1S/C17H20O4/c1-4-14(16(12(2)18)13(3)19)10-11-21-17(20)15-8-6-5-7-9-15/h4-9,14,16H,1,10-11H2,2-3H3
InChIKeyLWHYCBAMVAIJGG-UHFFFAOYSA-N
XLogP2.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-benzoyloxyethyl benzoate;ethene
CID 67969171
propyl acetate;propyl benzoate
CID 123140515
methanol;prop-2-enoic acid;propyl benzoate
CID 141098726
3-oxobutyl benzoate
CID 10899468
3-benzamidobutyl benzoate
CID 151154190
formic acid;prop-2-enyl benzoate
CID 174813743
(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
(5,5-difluoro-3-methylpentyl) benzoate
CID 132601505
3-propan-2-yloxypentyl benzoate
CID 174507788
azane;2-methoxyethyl benzoate
CID 174560204
4-prop-2-enoyloxyhexyl benzoate
CID 175019274

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-ethenyl-5-oxohexyl) benzoate?
The IUPAC name of (4-acetyl-3-ethenyl-5-oxohexyl) benzoate (CID 146161648) is (4-acetyl-3-ethenyl-5-oxohexyl) benzoate.
What is the SMILES notation for (4-acetyl-3-ethenyl-5-oxohexyl) benzoate?
The canonical SMILES for (4-acetyl-3-ethenyl-5-oxohexyl) benzoate is C=CC(CCOC(=O)c1ccccc1)C(C(C)=O)C(C)=O.
What is the InChIKey of (4-acetyl-3-ethenyl-5-oxohexyl) benzoate?
The InChIKey is LWHYCBAMVAIJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-14(16(12(2)18)13(3)19)10-11-21-17(20)15-8-6-5-7-9-15/h4-9,14,16H,1,10-11H2,2-3H3.
What are the key properties of (4-acetyl-3-ethenyl-5-oxohexyl) benzoate?
(4-acetyl-3-ethenyl-5-oxohexyl) benzoate has a molecular weight of 288.34 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-ethenyl-5-oxohexyl) benzoate is sourced from PubChem (CID 146161648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).