2,2-dimethyl-6-propyl-1,3-dioxin-4-one

C9H14O3 — CID 13352900

IUPAC2,2-dimethyl-6-propyl-1,3-dioxin-4-one
SMILESCCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-5-7-6-8(10)12-9(2,3)11-7/h6H,4-5H2,1-3H3
InChIKeyQILPFEZTOOEGFL-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.98
Rot. Bonds2

About 2,2-dimethyl-6-propyl-1,3-dioxin-4-one

2,2-dimethyl-6-propyl-1,3-dioxin-4-one (PubChem CID 13352900) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2,2-dimethyl-6-propyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-propyl-1,3-dioxin-4-one
PubChem CID13352900
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2,2-dimethyl-6-propyl-1,3-dioxin-4-one
SMILESCCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-5-7-6-8(10)12-9(2,3)11-7/h6H,4-5H2,1-3H3
InChIKeyQILPFEZTOOEGFL-UHFFFAOYSA-N
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-propyl-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-propyl-1,3-dioxin-4-one (CID 13352900) is 2,2-dimethyl-6-propyl-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-propyl-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-propyl-1,3-dioxin-4-one is CCCC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-propyl-1,3-dioxin-4-one?
The InChIKey is QILPFEZTOOEGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-7-6-8(10)12-9(2,3)11-7/h6H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-propyl-1,3-dioxin-4-one?
2,2-dimethyl-6-propyl-1,3-dioxin-4-one has a molecular weight of 170.21 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-propyl-1,3-dioxin-4-one is sourced from PubChem (CID 13352900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).