4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one

C9H14O3 — CID 69479764

IUPAC4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one
SMILESCC(C)C1=CC(C)(C)OC(=O)O1
InChIInChI=1S/C9H14O3/c1-6(2)7-5-9(3,4)12-8(10)11-7/h5-6H,1-4H3
InChIKeyXBTZPSLJIYGGLW-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.47
Rot. Bonds1

About 4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one

4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one (PubChem CID 69479764) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one
PubChem CID69479764
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one
SMILESCC(C)C1=CC(C)(C)OC(=O)O1
InChIInChI=1S/C9H14O3/c1-6(2)7-5-9(3,4)12-8(10)11-7/h5-6H,1-4H3
InChIKeyXBTZPSLJIYGGLW-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one?
The IUPAC name of 4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one (CID 69479764) is 4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one.
What is the SMILES notation for 4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one?
The canonical SMILES for 4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one is CC(C)C1=CC(C)(C)OC(=O)O1.
What is the InChIKey of 4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one?
The InChIKey is XBTZPSLJIYGGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(2)7-5-9(3,4)12-8(10)11-7/h5-6H,1-4H3.
What are the key properties of 4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one?
4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one has a molecular weight of 170.21 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one is sourced from PubChem (CID 69479764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).