5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H21FO4 — CID 143018439

IUPAC5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC/C=C(\CCc1ccc(F)cc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H21FO4/c1-4-5-13(9-6-12-7-10-14(19)11-8-12)15-16(20)22-18(2,3)23-17(15)21/h5,7-8,10-11,15H,4,6,9H2,1-3H3/b13-5+
InChIKeyGZUFZMQIOCGUMB-WLRTZDKTSA-N
MW320.36 g/mol
LogP3.55
Rot. Bonds5

About 5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 143018439) has the molecular formula C18H21FO4 and a molecular weight of 320.36 g/mol. Its IUPAC name is 5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID143018439
Molecular FormulaC18H21FO4
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC/C=C(\CCc1ccc(F)cc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H21FO4/c1-4-5-13(9-6-12-7-10-14(19)11-8-12)15-16(20)22-18(2,3)23-17(15)21/h5,7-8,10-11,15H,4,6,9H2,1-3H3/b13-5+
InChIKeyGZUFZMQIOCGUMB-WLRTZDKTSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 143018439) is 5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC/C=C(\CCc1ccc(F)cc1)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GZUFZMQIOCGUMB-WLRTZDKTSA-N. The full InChI is InChI=1S/C18H21FO4/c1-4-5-13(9-6-12-7-10-14(19)11-8-12)15-16(20)22-18(2,3)23-17(15)21/h5,7-8,10-11,15H,4,6,9H2,1-3H3/b13-5+.
What are the key properties of 5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 320.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(4-fluorophenyl)hex-3-en-3-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 143018439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).