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

C17H14O4 — CID 13090085

IUPAC2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc3ccccc3c2)C(=O)O1
InChIInChI=1S/C17H14O4/c1-17(2)20-15(18)14(16(19)21-17)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-10H,1-2H3
InChIKeyYCYUMEYVMYRRKK-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.06
Rot. Bonds1

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

2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione (PubChem CID 13090085) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione
PubChem CID13090085
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc3ccccc3c2)C(=O)O1
InChIInChI=1S/C17H14O4/c1-17(2)20-15(18)14(16(19)21-17)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-10H,1-2H3
InChIKeyYCYUMEYVMYRRKK-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'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-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione (CID 13090085) is 2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc3ccccc3c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
The InChIKey is YCYUMEYVMYRRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-17(2)20-15(18)14(16(19)21-17)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-10H,1-2H3.
What are the key properties of 2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione has a molecular weight of 282.30 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(naphthalen-2-ylmethylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 13090085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).