methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate

C11H16O4 — CID 164646102

IUPACmethyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate
SMILESCOC(=O)C1C(=O)COC12CCC(C)C2
InChIInChI=1S/C11H16O4/c1-7-3-4-11(5-7)9(10(13)14-2)8(12)6-15-11/h7,9H,3-6H2,1-2H3
InChIKeyKNTUZAGTHRHNGR-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.93
Rot. Bonds1

About methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate

methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate (PubChem CID 164646102) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate
PubChem CID164646102
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate
SMILESCOC(=O)C1C(=O)COC12CCC(C)C2
InChIInChI=1S/C11H16O4/c1-7-3-4-11(5-7)9(10(13)14-2)8(12)6-15-11/h7,9H,3-6H2,1-2H3
InChIKeyKNTUZAGTHRHNGR-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.93
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 8-methyl-1-oxa-4-azaspiro[4.4]nonane-3-carboxylate
CID 165444556
methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate
CID 10466322
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
methyl (8S,9R)-8-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 163458835
methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
CID 156900267
ethyl 6-methyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 10856446
methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
CID 97292714
methyl 1-oxaspiro[2.3]hexane-2-carboxylate
CID 81251349
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate
CID 86185382
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate
CID 10609188

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate?
The IUPAC name of methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate (CID 164646102) is methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate.
What is the SMILES notation for methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate?
The canonical SMILES for methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate is COC(=O)C1C(=O)COC12CCC(C)C2.
What is the InChIKey of methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate?
The InChIKey is KNTUZAGTHRHNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-3-4-11(5-7)9(10(13)14-2)8(12)6-15-11/h7,9H,3-6H2,1-2H3.
What are the key properties of methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate?
methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate is sourced from PubChem (CID 164646102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).