methyl 6-oxononanoate

C10H18O3 — CID 10867061

IUPACmethyl 6-oxononanoate
SMILESCCCC(=O)CCCCC(=O)OC
InChIInChI=1S/C10H18O3/c1-3-6-9(11)7-4-5-8-10(12)13-2/h3-8H2,1-2H3
InChIKeyJKXYQTJVQVKIGV-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.09
Rot. Bonds7

About methyl 6-oxononanoate

methyl 6-oxononanoate (PubChem CID 10867061) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 6-oxononanoate.

Molecular Properties

Compound Namemethyl 6-oxononanoate
PubChem CID10867061
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 6-oxononanoate
SMILESCCCC(=O)CCCCC(=O)OC
InChIInChI=1S/C10H18O3/c1-3-6-9(11)7-4-5-8-10(12)13-2/h3-8H2,1-2H3
InChIKeyJKXYQTJVQVKIGV-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxononanoate?
The IUPAC name of methyl 6-oxononanoate (CID 10867061) is methyl 6-oxononanoate.
What is the SMILES notation for methyl 6-oxononanoate?
The canonical SMILES for methyl 6-oxononanoate is CCCC(=O)CCCCC(=O)OC.
What is the InChIKey of methyl 6-oxononanoate?
The InChIKey is JKXYQTJVQVKIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-6-9(11)7-4-5-8-10(12)13-2/h3-8H2,1-2H3.
What are the key properties of methyl 6-oxononanoate?
methyl 6-oxononanoate has a molecular weight of 186.25 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxononanoate is sourced from PubChem (CID 10867061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).