4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one

C16H30O3 — CID 59582194

IUPAC4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC(=O)CCC1(C)OC(C(C)(C)C)C(C(C)(C)C)O1
InChIInChI=1S/C16H30O3/c1-11(17)9-10-16(8)18-12(14(2,3)4)13(19-16)15(5,6)7/h12-13H,9-10H2,1-8H3
InChIKeyQFVOWDBGGITDLI-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.95
Rot. Bonds3

About 4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one

4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one (PubChem CID 59582194) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one
PubChem CID59582194
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC(=O)CCC1(C)OC(C(C)(C)C)C(C(C)(C)C)O1
InChIInChI=1S/C16H30O3/c1-11(17)9-10-16(8)18-12(14(2,3)4)13(19-16)15(5,6)7/h12-13H,9-10H2,1-8H3
InChIKeyQFVOWDBGGITDLI-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The IUPAC name of 4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one (CID 59582194) is 4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one.
What is the SMILES notation for 4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The canonical SMILES for 4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one is CC(=O)CCC1(C)OC(C(C)(C)C)C(C(C)(C)C)O1.
What is the InChIKey of 4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The InChIKey is QFVOWDBGGITDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-11(17)9-10-16(8)18-12(14(2,3)4)13(19-16)15(5,6)7/h12-13H,9-10H2,1-8H3.
What are the key properties of 4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one?
4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one has a molecular weight of 270.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one is sourced from PubChem (CID 59582194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).