6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one

C9H14O3 — CID 15062832

IUPAC6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one
SMILESCCC1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-5-7-6(2)8(10)12-9(3,4)11-7/h5H2,1-4H3
InChIKeyBLPJBNPHCHJXJN-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.98
Rot. Bonds1

About 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one

6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one (PubChem CID 15062832) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one
PubChem CID15062832
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one
SMILESCCC1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-5-7-6(2)8(10)12-9(3,4)11-7/h5H2,1-4H3
InChIKeyBLPJBNPHCHJXJN-UHFFFAOYSA-N
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one (CID 15062832) is 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one is CCC1=C(C)C(=O)OC(C)(C)O1.
What is the InChIKey of 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one?
The InChIKey is BLPJBNPHCHJXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-7-6(2)8(10)12-9(3,4)11-7/h5H2,1-4H3.
What are the key properties of 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one?
6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one has a molecular weight of 170.21 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,2,5-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 15062832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).