tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate

C12H20O4 — CID 15310456

IUPACtert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate
SMILESCC(C)C1CC(=O)C(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H20O4/c1-7(2)9-6-8(13)10(15-9)11(14)16-12(3,4)5/h7,9-10H,6H2,1-5H3
InChIKeyJGFUSRAEDCICGM-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.71
Rot. Bonds2

About tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate

tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate (PubChem CID 15310456) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate
PubChem CID15310456
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate
SMILESCC(C)C1CC(=O)C(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H20O4/c1-7(2)9-6-8(13)10(15-9)11(14)16-12(3,4)5/h7,9-10H,6H2,1-5H3
InChIKeyJGFUSRAEDCICGM-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate?
The IUPAC name of tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate (CID 15310456) is tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate is CC(C)C1CC(=O)C(C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate?
The InChIKey is JGFUSRAEDCICGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-7(2)9-6-8(13)10(15-9)11(14)16-12(3,4)5/h7,9-10H,6H2,1-5H3.
What are the key properties of tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate?
tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-5-propan-2-yloxolane-2-carboxylate is sourced from PubChem (CID 15310456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).