methyl 8-oxocyclononene-1-carboxylate

C11H16O3 — CID 131879237

IUPACmethyl 8-oxocyclononene-1-carboxylate
SMILESCOC(=O)C1=CCCCCCC(=O)C1
InChIInChI=1S/C11H16O3/c1-14-11(13)9-6-4-2-3-5-7-10(12)8-9/h6H,2-5,7-8H2,1H3
InChIKeySZSFNZQUBUGAOX-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds1

About methyl 8-oxocyclononene-1-carboxylate

methyl 8-oxocyclononene-1-carboxylate (PubChem CID 131879237) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 8-oxocyclononene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxocyclononene-1-carboxylate
PubChem CID131879237
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 8-oxocyclononene-1-carboxylate
SMILESCOC(=O)C1=CCCCCCC(=O)C1
InChIInChI=1S/C11H16O3/c1-14-11(13)9-6-4-2-3-5-7-10(12)8-9/h6H,2-5,7-8H2,1H3
InChIKeySZSFNZQUBUGAOX-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 8-oxocyclononene-1-carboxylate?
The IUPAC name of methyl 8-oxocyclononene-1-carboxylate (CID 131879237) is methyl 8-oxocyclononene-1-carboxylate.
What is the SMILES notation for methyl 8-oxocyclononene-1-carboxylate?
The canonical SMILES for methyl 8-oxocyclononene-1-carboxylate is COC(=O)C1=CCCCCCC(=O)C1.
What is the InChIKey of methyl 8-oxocyclononene-1-carboxylate?
The InChIKey is SZSFNZQUBUGAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-11(13)9-6-4-2-3-5-7-10(12)8-9/h6H,2-5,7-8H2,1H3.
What are the key properties of methyl 8-oxocyclononene-1-carboxylate?
methyl 8-oxocyclononene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxocyclononene-1-carboxylate is sourced from PubChem (CID 131879237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).