tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate

C11H18O3 — CID 178200057

IUPACtert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CC(C=O)C1
InChIInChI=1S/C11H18O3/c1-10(2,3)14-9(13)11(4)5-8(6-11)7-12/h7-8H,5-6H2,1-4H3
InChIKeyQZCSTOOMPLSSJG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds2

About tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate

tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate (PubChem CID 178200057) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate
PubChem CID178200057
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CC(C=O)C1
InChIInChI=1S/C11H18O3/c1-10(2,3)14-9(13)11(4)5-8(6-11)7-12/h7-8H,5-6H2,1-4H3
InChIKeyQZCSTOOMPLSSJG-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate (CID 178200057) is tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1(C)CC(C=O)C1.
What is the InChIKey of tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate?
The InChIKey is QZCSTOOMPLSSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2,3)14-9(13)11(4)5-8(6-11)7-12/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate?
tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 178200057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).