tert-butyl cyclobutanecarboxylate

C9H16O2 — CID 15444481

IUPACtert-butyl cyclobutanecarboxylate
SMILESCC(C)(C)OC(=O)C1CCC1
InChIInChI=1S/C9H16O2/c1-9(2,3)11-8(10)7-5-4-6-7/h7H,4-6H2,1-3H3
InChIKeySAUZLDCYUIYVRN-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.13
Rot. Bonds1

About tert-butyl cyclobutanecarboxylate

tert-butyl cyclobutanecarboxylate (PubChem CID 15444481) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is tert-butyl cyclobutanecarboxylate.

Molecular Properties

Compound Nametert-butyl cyclobutanecarboxylate
PubChem CID15444481
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nametert-butyl cyclobutanecarboxylate
SMILESCC(C)(C)OC(=O)C1CCC1
InChIInChI=1S/C9H16O2/c1-9(2,3)11-8(10)7-5-4-6-7/h7H,4-6H2,1-3H3
InChIKeySAUZLDCYUIYVRN-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclobutanecarboxylate?
The IUPAC name of tert-butyl cyclobutanecarboxylate (CID 15444481) is tert-butyl cyclobutanecarboxylate.
What is the SMILES notation for tert-butyl cyclobutanecarboxylate?
The canonical SMILES for tert-butyl cyclobutanecarboxylate is CC(C)(C)OC(=O)C1CCC1.
What is the InChIKey of tert-butyl cyclobutanecarboxylate?
The InChIKey is SAUZLDCYUIYVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(2,3)11-8(10)7-5-4-6-7/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl cyclobutanecarboxylate?
tert-butyl cyclobutanecarboxylate has a molecular weight of 156.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclobutanecarboxylate is sourced from PubChem (CID 15444481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).