4,4-ditert-butyl-1,3-dioxolan-2-one

C11H20O3 — CID 59942377

IUPAC4,4-ditert-butyl-1,3-dioxolan-2-one
SMILESCC(C)(C)C1(C(C)(C)C)COC(=O)O1
InChIInChI=1S/C11H20O3/c1-9(2,3)11(10(4,5)6)7-13-8(12)14-11/h7H2,1-6H3
InChIKeyDPBRUZVJZWQPFF-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.98
Rot. Bonds

About 4,4-ditert-butyl-1,3-dioxolan-2-one

4,4-ditert-butyl-1,3-dioxolan-2-one (PubChem CID 59942377) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4,4-ditert-butyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,4-ditert-butyl-1,3-dioxolan-2-one
PubChem CID59942377
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4,4-ditert-butyl-1,3-dioxolan-2-one
SMILESCC(C)(C)C1(C(C)(C)C)COC(=O)O1
InChIInChI=1S/C11H20O3/c1-9(2,3)11(10(4,5)6)7-13-8(12)14-11/h7H2,1-6H3
InChIKeyDPBRUZVJZWQPFF-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-ditert-butyl-1,3-dioxolan-2-one?
The IUPAC name of 4,4-ditert-butyl-1,3-dioxolan-2-one (CID 59942377) is 4,4-ditert-butyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4,4-ditert-butyl-1,3-dioxolan-2-one?
The canonical SMILES for 4,4-ditert-butyl-1,3-dioxolan-2-one is CC(C)(C)C1(C(C)(C)C)COC(=O)O1.
What is the InChIKey of 4,4-ditert-butyl-1,3-dioxolan-2-one?
The InChIKey is DPBRUZVJZWQPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-9(2,3)11(10(4,5)6)7-13-8(12)14-11/h7H2,1-6H3.
What are the key properties of 4,4-ditert-butyl-1,3-dioxolan-2-one?
4,4-ditert-butyl-1,3-dioxolan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-ditert-butyl-1,3-dioxolan-2-one is sourced from PubChem (CID 59942377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).