methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate

C8H12O3 — CID 12714144

IUPACmethyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(=O)C1(C)C
InChIInChI=1S/C8H12O3/c1-8(2)5(4-6(8)9)7(10)11-3/h5H,4H2,1-3H3
InChIKeyGYEUKBYFWMJNSM-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.77
Rot. Bonds1

About methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate

methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate (PubChem CID 12714144) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate
PubChem CID12714144
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(=O)C1(C)C
InChIInChI=1S/C8H12O3/c1-8(2)5(4-6(8)9)7(10)11-3/h5H,4H2,1-3H3
InChIKeyGYEUKBYFWMJNSM-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate (CID 12714144) is methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate is COC(=O)C1CC(=O)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate?
The InChIKey is GYEUKBYFWMJNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)5(4-6(8)9)7(10)11-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate?
methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 12714144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).