methyl 2-oxononanoate

C10H18O3 — CID 545673

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

About methyl 2-oxononanoate

methyl 2-oxononanoate (PubChem CID 545673) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 2-oxononanoate.

Molecular Properties

Compound Namemethyl 2-oxononanoate
PubChem CID545673
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 2-oxononanoate
SMILESCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C10H18O3/c1-3-4-5-6-7-8-9(11)10(12)13-2/h3-8H2,1-2H3
InChIKeyHUSBNWDARRYDJC-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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxononanoate?
The IUPAC name of methyl 2-oxononanoate (CID 545673) is methyl 2-oxononanoate.
What is the SMILES notation for methyl 2-oxononanoate?
The canonical SMILES for methyl 2-oxononanoate is CCCCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 2-oxononanoate?
The InChIKey is HUSBNWDARRYDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-5-6-7-8-9(11)10(12)13-2/h3-8H2,1-2H3.
What are the key properties of methyl 2-oxononanoate?
methyl 2-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 2-oxononanoate is sourced from PubChem (CID 545673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).