7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione

C13H16O5 — CID 15876948

IUPAC7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione
SMILESCCCCc1cc2c(c(=O)o1)C(=O)OC(C)(C)O2
InChIInChI=1S/C13H16O5/c1-4-5-6-8-7-9-10(11(14)16-8)12(15)18-13(2,3)17-9/h7H,4-6H2,1-3H3
InChIKeyIMBVCVULERVLJG-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.27
Rot. Bonds3

About 7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione

7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione (PubChem CID 15876948) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione.

Molecular Properties

Compound Name7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione
PubChem CID15876948
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione
SMILESCCCCc1cc2c(c(=O)o1)C(=O)OC(C)(C)O2
InChIInChI=1S/C13H16O5/c1-4-5-6-8-7-9-10(11(14)16-8)12(15)18-13(2,3)17-9/h7H,4-6H2,1-3H3
InChIKeyIMBVCVULERVLJG-UHFFFAOYSA-N
XLogP2.27
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione?
The IUPAC name of 7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione (CID 15876948) is 7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione.
What is the SMILES notation for 7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione?
The canonical SMILES for 7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione is CCCCc1cc2c(c(=O)o1)C(=O)OC(C)(C)O2.
What is the InChIKey of 7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione?
The InChIKey is IMBVCVULERVLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-5-6-8-7-9-10(11(14)16-8)12(15)18-13(2,3)17-9/h7H,4-6H2,1-3H3.
What are the key properties of 7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione?
7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione has a molecular weight of 252.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione is sourced from PubChem (CID 15876948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).