5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H19ClO4 — CID 86234246

IUPAC5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO4/c1-4-5-6-13(11-7-9-12(18)10-8-11)14-15(19)21-17(2,3)22-16(14)20/h7-10H,4-6H2,1-3H3
InChIKeyZGZFBIBOBAUPHU-UHFFFAOYSA-N
MW322.79 g/mol
LogP4.12
Rot. Bonds4

About 5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 86234246) has the molecular formula C17H19ClO4 and a molecular weight of 322.79 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID86234246
Molecular FormulaC17H19ClO4
Molecular Weight322.79 g/mol
Exact Mass322.10
IUPAC Name5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO4/c1-4-5-6-13(11-7-9-12(18)10-8-11)14-15(19)21-17(2,3)22-16(14)20/h7-10H,4-6H2,1-3H3
InChIKeyZGZFBIBOBAUPHU-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 86234246) is 5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZGZFBIBOBAUPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO4/c1-4-5-6-13(11-7-9-12(18)10-8-11)14-15(19)21-17(2,3)22-16(14)20/h7-10H,4-6H2,1-3H3.
What are the key properties of 5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 322.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 86234246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).