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

C9H14O3 — CID 89425046

IUPAC6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one
SMILESCC1C=C(C(C)(C)C)OC(=O)O1
InChIInChI=1S/C9H14O3/c1-6-5-7(9(2,3)4)12-8(10)11-6/h5-6H,1-4H3
InChIKeyFDLUDBWXNHYFAM-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.47
Rot. Bonds

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

6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one (PubChem CID 89425046) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one.

Molecular Properties

Compound Name6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one
PubChem CID89425046
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one
SMILESCC1C=C(C(C)(C)C)OC(=O)O1
InChIInChI=1S/C9H14O3/c1-6-5-7(9(2,3)4)12-8(10)11-6/h5-6H,1-4H3
InChIKeyFDLUDBWXNHYFAM-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one?
The IUPAC name of 6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one (CID 89425046) is 6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one.
What is the SMILES notation for 6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one?
The canonical SMILES for 6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one is CC1C=C(C(C)(C)C)OC(=O)O1.
What is the InChIKey of 6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one?
The InChIKey is FDLUDBWXNHYFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-5-7(9(2,3)4)12-8(10)11-6/h5-6H,1-4H3.
What are the key properties of 6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one?
6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one has a molecular weight of 170.21 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one is sourced from PubChem (CID 89425046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).