2-tert-butyl-5-methyl-1,3-dioxolan-4-one

C8H14O3 — CID 545996

IUPAC2-tert-butyl-5-methyl-1,3-dioxolan-4-one
SMILESCC1OC(C(C)(C)C)OC1=O
InChIInChI=1S/C8H14O3/c1-5-6(9)11-7(10-5)8(2,3)4/h5,7H,1-4H3
InChIKeyLEWYZEQNYWGOBF-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.32
Rot. Bonds

About 2-tert-butyl-5-methyl-1,3-dioxolan-4-one

2-tert-butyl-5-methyl-1,3-dioxolan-4-one (PubChem CID 545996) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1,3-dioxolan-4-one
PubChem CID545996
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-tert-butyl-5-methyl-1,3-dioxolan-4-one
SMILESCC1OC(C(C)(C)C)OC1=O
InChIInChI=1S/C8H14O3/c1-5-6(9)11-7(10-5)8(2,3)4/h5,7H,1-4H3
InChIKeyLEWYZEQNYWGOBF-UHFFFAOYSA-N
XLogP1.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of 2-tert-butyl-5-methyl-1,3-dioxolan-4-one (CID 545996) is 2-tert-butyl-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for 2-tert-butyl-5-methyl-1,3-dioxolan-4-one is CC1OC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The InChIKey is LEWYZEQNYWGOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-6(9)11-7(10-5)8(2,3)4/h5,7H,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
2-tert-butyl-5-methyl-1,3-dioxolan-4-one has a molecular weight of 158.20 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 545996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).