6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one

C14H16O3 — CID 19918947

IUPAC6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one
SMILESCCC1=C(c2ccccc2)C(=O)OC(C)(C)O1
InChIInChI=1S/C14H16O3/c1-4-11-12(10-8-6-5-7-9-10)13(15)17-14(2,3)16-11/h5-9H,4H2,1-3H3
InChIKeySPOXHUQFSLCXJT-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.12
Rot. Bonds2

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

6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one (PubChem CID 19918947) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one
PubChem CID19918947
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one
SMILESCCC1=C(c2ccccc2)C(=O)OC(C)(C)O1
InChIInChI=1S/C14H16O3/c1-4-11-12(10-8-6-5-7-9-10)13(15)17-14(2,3)16-11/h5-9H,4H2,1-3H3
InChIKeySPOXHUQFSLCXJT-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.12
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-dimethyl-5-phenyl-1,3-dioxin-4-one?
The IUPAC name of 6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one (CID 19918947) is 6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one?
The canonical SMILES for 6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one is CCC1=C(c2ccccc2)C(=O)OC(C)(C)O1.
What is the InChIKey of 6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one?
The InChIKey is SPOXHUQFSLCXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-4-11-12(10-8-6-5-7-9-10)13(15)17-14(2,3)16-11/h5-9H,4H2,1-3H3.
What are the key properties of 6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one?
6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one has a molecular weight of 232.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one is sourced from PubChem (CID 19918947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).