tert-butyl 1-formylcyclobutane-1-carboxylate

C10H16O3 — CID 83817340

IUPACtert-butyl 1-formylcyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C=O)CCC1
InChIInChI=1S/C10H16O3/c1-9(2,3)13-8(12)10(7-11)5-4-6-10/h7H,4-6H2,1-3H3
InChIKeyIVEDJIIPJJGPHP-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.70
Rot. Bonds2

About tert-butyl 1-formylcyclobutane-1-carboxylate

tert-butyl 1-formylcyclobutane-1-carboxylate (PubChem CID 83817340) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is tert-butyl 1-formylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-formylcyclobutane-1-carboxylate
PubChem CID83817340
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nametert-butyl 1-formylcyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C=O)CCC1
InChIInChI=1S/C10H16O3/c1-9(2,3)13-8(12)10(7-11)5-4-6-10/h7H,4-6H2,1-3H3
InChIKeyIVEDJIIPJJGPHP-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 1,1-cyclobutanedicarboxylate
CID 77410
Ethyl pivaloylacetate
CID 86950
Methyl 1-formylcyclobutane-1-carboxylate
CID 15656335
Diethyl 3-methylcyclobutane-1,1-dicarboxylate
CID 284432
Ethyl 1-acetylcyclobutane-1-carboxylate
CID 12116588
Ethyl 1-formylcyclobutanecarboxylate
CID 12226109
Ethyl 1-propionylcyclobutane-1-carboxylate
CID 89112240
Ethyl 2,2-dimethyl-3-oxopentanoate
CID 533709
Propyl 4,4-dimethyl-3-oxopentanoate
CID 545328
Tert-butyl 3-formyl-1-methylcyclobutane-1-carboxylate
CID 178200057
Isopropyl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate
CID 118061571
Butyl 4,4-dimethyl-3-oxovalerate
CID 3020841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-formylcyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 1-formylcyclobutane-1-carboxylate (CID 83817340) is tert-butyl 1-formylcyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-formylcyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 1-formylcyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1(C=O)CCC1.
What is the InChIKey of tert-butyl 1-formylcyclobutane-1-carboxylate?
The InChIKey is IVEDJIIPJJGPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(2,3)13-8(12)10(7-11)5-4-6-10/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 1-formylcyclobutane-1-carboxylate?
tert-butyl 1-formylcyclobutane-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-formylcyclobutane-1-carboxylate is sourced from PubChem (CID 83817340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).