4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one

C12H22O3 — CID 130249068

IUPAC4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one
SMILESCCC(C)(C)C1OC(=O)OC1C(C)(C)C
InChIInChI=1S/C12H22O3/c1-7-12(5,6)9-8(11(2,3)4)14-10(13)15-9/h8-9H,7H2,1-6H3
InChIKeyDTPLGEWVCVEHPO-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.37
Rot. Bonds2

About 4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one

4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one (PubChem CID 130249068) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one
PubChem CID130249068
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one
SMILESCCC(C)(C)C1OC(=O)OC1C(C)(C)C
InChIInChI=1S/C12H22O3/c1-7-12(5,6)9-8(11(2,3)4)14-10(13)15-9/h8-9H,7H2,1-6H3
InChIKeyDTPLGEWVCVEHPO-UHFFFAOYSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one?
The IUPAC name of 4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one (CID 130249068) is 4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one is CCC(C)(C)C1OC(=O)OC1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one?
The InChIKey is DTPLGEWVCVEHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-7-12(5,6)9-8(11(2,3)4)14-10(13)15-9/h8-9H,7H2,1-6H3.
What are the key properties of 4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one?
4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one has a molecular weight of 214.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one is sourced from PubChem (CID 130249068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).