5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H16O4 — CID 74188185

IUPAC5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CC=CC2=CCC=C2)C(=O)O1
InChIInChI=1S/C14H16O4/c1-14(2)17-12(15)11(13(16)18-14)9-5-8-10-6-3-4-7-10/h3,5-8,11H,4,9H2,1-2H3
InChIKeyZOJLHRXWDDZPFH-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.27
Rot. Bonds3

About 5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 74188185) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID74188185
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CC=CC2=CCC=C2)C(=O)O1
InChIInChI=1S/C14H16O4/c1-14(2)17-12(15)11(13(16)18-14)9-5-8-10-6-3-4-7-10/h3,5-8,11H,4,9H2,1-2H3
InChIKeyZOJLHRXWDDZPFH-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 74188185) is 5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(CC=CC2=CCC=C2)C(=O)O1.
What is the InChIKey of 5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZOJLHRXWDDZPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-14(2)17-12(15)11(13(16)18-14)9-5-8-10-6-3-4-7-10/h3,5-8,11H,4,9H2,1-2H3.
What are the key properties of 5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 248.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 74188185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).