2-tert-butyl-6-methyl-1,3-dioxin-4-one

C9H14O3 — CID 558963

IUPAC2-tert-butyl-6-methyl-1,3-dioxin-4-one
SMILESCC1=CC(=O)OC(C(C)(C)C)O1
InChIInChI=1S/C9H14O3/c1-6-5-7(10)12-8(11-6)9(2,3)4/h5,8H,1-4H3
InChIKeyHWPXDBBVCANLFT-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.84
Rot. Bonds

About 2-tert-butyl-6-methyl-1,3-dioxin-4-one

2-tert-butyl-6-methyl-1,3-dioxin-4-one (PubChem CID 558963) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-1,3-dioxin-4-one
PubChem CID558963
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-tert-butyl-6-methyl-1,3-dioxin-4-one
SMILESCC1=CC(=O)OC(C(C)(C)C)O1
InChIInChI=1S/C9H14O3/c1-6-5-7(10)12-8(11-6)9(2,3)4/h5,8H,1-4H3
InChIKeyHWPXDBBVCANLFT-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-1,3-dioxin-4-one?
The IUPAC name of 2-tert-butyl-6-methyl-1,3-dioxin-4-one (CID 558963) is 2-tert-butyl-6-methyl-1,3-dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-6-methyl-1,3-dioxin-4-one?
The canonical SMILES for 2-tert-butyl-6-methyl-1,3-dioxin-4-one is CC1=CC(=O)OC(C(C)(C)C)O1.
What is the InChIKey of 2-tert-butyl-6-methyl-1,3-dioxin-4-one?
The InChIKey is HWPXDBBVCANLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-5-7(10)12-8(11-6)9(2,3)4/h5,8H,1-4H3.
What are the key properties of 2-tert-butyl-6-methyl-1,3-dioxin-4-one?
2-tert-butyl-6-methyl-1,3-dioxin-4-one has a molecular weight of 170.21 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-1,3-dioxin-4-one is sourced from PubChem (CID 558963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).