ethyl 7-oxospiro[3.5]nonane-2-carboxylate

C12H18O3 — CID 171536506

IUPACethyl 7-oxospiro[3.5]nonane-2-carboxylate
SMILESCCOC(=O)C1CC2(CCC(=O)CC2)C1
InChIInChI=1S/C12H18O3/c1-2-15-11(14)9-7-12(8-9)5-3-10(13)4-6-12/h9H,2-8H2,1H3
InChIKeyHBZHRVVTLVHADA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds2

About ethyl 7-oxospiro[3.5]nonane-2-carboxylate

ethyl 7-oxospiro[3.5]nonane-2-carboxylate (PubChem CID 171536506) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 7-oxospiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxospiro[3.5]nonane-2-carboxylate
PubChem CID171536506
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 7-oxospiro[3.5]nonane-2-carboxylate
SMILESCCOC(=O)C1CC2(CCC(=O)CC2)C1
InChIInChI=1S/C12H18O3/c1-2-15-11(14)9-7-12(8-9)5-3-10(13)4-6-12/h9H,2-8H2,1H3
InChIKeyHBZHRVVTLVHADA-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(7-oxospiro[3.5]nonan-2-yl)acetate
CID 142578322
ethyl 3-(aminomethyl)-3-hydroxycyclobutane-1-carboxylate
CID 139016609
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl 1-(4-oxocyclohexyl)piperidine-4-carboxylate
CID 169225994
magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide
CID 158731895
ethyl 4-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 165145411
ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate
CID 151449279
ethyl 1-ethoxy-4-oxocyclohexane-1-carboxylate
CID 129073639
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxospiro[3.5]nonane-2-carboxylate?
The IUPAC name of ethyl 7-oxospiro[3.5]nonane-2-carboxylate (CID 171536506) is ethyl 7-oxospiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for ethyl 7-oxospiro[3.5]nonane-2-carboxylate?
The canonical SMILES for ethyl 7-oxospiro[3.5]nonane-2-carboxylate is CCOC(=O)C1CC2(CCC(=O)CC2)C1.
What is the InChIKey of ethyl 7-oxospiro[3.5]nonane-2-carboxylate?
The InChIKey is HBZHRVVTLVHADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-15-11(14)9-7-12(8-9)5-3-10(13)4-6-12/h9H,2-8H2,1H3.
What are the key properties of ethyl 7-oxospiro[3.5]nonane-2-carboxylate?
ethyl 7-oxospiro[3.5]nonane-2-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxospiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 171536506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).