methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate

C10H12O4 — CID 54357445

IUPACmethyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate
SMILESCOC(=O)C12CCC1C(=O)CC(=O)C2
InChIInChI=1S/C10H12O4/c1-14-9(13)10-3-2-7(10)8(12)4-6(11)5-10/h7H,2-5H2,1H3
InChIKeyUKCJICIVBJNJKI-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.49
Rot. Bonds1

About methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate

methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate (PubChem CID 54357445) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate
PubChem CID54357445
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate
SMILESCOC(=O)C12CCC1C(=O)CC(=O)C2
InChIInChI=1S/C10H12O4/c1-14-9(13)10-3-2-7(10)8(12)4-6(11)5-10/h7H,2-5H2,1H3
InChIKeyUKCJICIVBJNJKI-UHFFFAOYSA-N
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
CID 130037727
methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate
CID 133054096
methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate
CID 10609188
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate
CID 134922402
methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate
CID 174471264
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
methyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838382
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 130985038
methyl 4-aminobicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 164662398
methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate
CID 135428660

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate?
The IUPAC name of methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate (CID 54357445) is methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate.
What is the SMILES notation for methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate?
The canonical SMILES for methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate is COC(=O)C12CCC1C(=O)CC(=O)C2.
What is the InChIKey of methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate?
The InChIKey is UKCJICIVBJNJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-14-9(13)10-3-2-7(10)8(12)4-6(11)5-10/h7H,2-5H2,1H3.
What are the key properties of methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate?
methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate is sourced from PubChem (CID 54357445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).