methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate

C10H14O3 — CID 543235

IUPACmethyl 5-oxobicyclo[4.2.0]octane-1-carboxylate
SMILESCOC(=O)C12CCCC(=O)C1CC2
InChIInChI=1S/C10H14O3/c1-13-9(12)10-5-2-3-8(11)7(10)4-6-10/h7H,2-6H2,1H3
InChIKeyLXJFXWOPTYUKAF-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.31
Rot. Bonds1

About methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate

methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate (PubChem CID 543235) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxobicyclo[4.2.0]octane-1-carboxylate
PubChem CID543235
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 5-oxobicyclo[4.2.0]octane-1-carboxylate
SMILESCOC(=O)C12CCCC(=O)C1CC2
InChIInChI=1S/C10H14O3/c1-13-9(12)10-5-2-3-8(11)7(10)4-6-10/h7H,2-6H2,1H3
InChIKeyLXJFXWOPTYUKAF-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate?
The IUPAC name of methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate (CID 543235) is methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate.
What is the SMILES notation for methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate?
The canonical SMILES for methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate is COC(=O)C12CCCC(=O)C1CC2.
What is the InChIKey of methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate?
The InChIKey is LXJFXWOPTYUKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-13-9(12)10-5-2-3-8(11)7(10)4-6-10/h7H,2-6H2,1H3.
What are the key properties of methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate?
methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxobicyclo[4.2.0]octane-1-carboxylate is sourced from PubChem (CID 543235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).