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

C9H12O3 — CID 164675004

IUPAC6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one
SMILESC=CC1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C9H12O3/c1-5-7-6(2)8(10)12-9(3,4)11-7/h5H,1H2,2-4H3
InChIKeyIGBYBTOMQVCUIA-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.76
Rot. Bonds1

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

6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one (PubChem CID 164675004) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one
PubChem CID164675004
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one
SMILESC=CC1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C9H12O3/c1-5-7-6(2)8(10)12-9(3,4)11-7/h5H,1H2,2-4H3
InChIKeyIGBYBTOMQVCUIA-UHFFFAOYSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one (CID 164675004) is 6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one is C=CC1=C(C)C(=O)OC(C)(C)O1.
What is the InChIKey of 6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one?
The InChIKey is IGBYBTOMQVCUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-7-6(2)8(10)12-9(3,4)11-7/h5H,1H2,2-4H3.
What are the key properties of 6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one?
6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one has a molecular weight of 168.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-2,2,5-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 164675004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).