2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione

C15H16O4 — CID 101472144

IUPAC2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione
SMILESCCC(=C1C(=O)OC(C)(C)OC1=O)c1ccccc1
InChIInChI=1S/C15H16O4/c1-4-11(10-8-6-5-7-9-10)12-13(16)18-15(2,3)19-14(12)17/h5-9H,4H2,1-3H3
InChIKeyJVMIGWUUZZNCIC-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.69
Rot. Bonds2

About 2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione (PubChem CID 101472144) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione
PubChem CID101472144
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione
SMILESCCC(=C1C(=O)OC(C)(C)OC1=O)c1ccccc1
InChIInChI=1S/C15H16O4/c1-4-11(10-8-6-5-7-9-10)12-13(16)18-15(2,3)19-14(12)17/h5-9H,4H2,1-3H3
InChIKeyJVMIGWUUZZNCIC-UHFFFAOYSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.69
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 2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione (CID 101472144) is 2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione is CCC(=C1C(=O)OC(C)(C)OC1=O)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione?
The InChIKey is JVMIGWUUZZNCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-4-11(10-8-6-5-7-9-10)12-13(16)18-15(2,3)19-14(12)17/h5-9H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione has a molecular weight of 260.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(1-phenylpropylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 101472144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).