methyl 9-oxodecanoate

C11H20O3 — CID 17399

IUPACmethyl 9-oxodecanoate
SMILESCOC(=O)CCCCCCCC(C)=O
InChIInChI=1S/C11H20O3/c1-10(12)8-6-4-3-5-7-9-11(13)14-2/h3-9H2,1-2H3
InChIKeyHBEFOKAECCZCNW-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.48
Rot. Bonds8

About methyl 9-oxodecanoate

methyl 9-oxodecanoate (PubChem CID 17399) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 9-oxodecanoate.

Molecular Properties

Compound Namemethyl 9-oxodecanoate
PubChem CID17399
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 9-oxodecanoate
SMILESCOC(=O)CCCCCCCC(C)=O
InChIInChI=1S/C11H20O3/c1-10(12)8-6-4-3-5-7-9-11(13)14-2/h3-9H2,1-2H3
InChIKeyHBEFOKAECCZCNW-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.48
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 9-oxodecanoate?
The IUPAC name of methyl 9-oxodecanoate (CID 17399) is methyl 9-oxodecanoate.
What is the SMILES notation for methyl 9-oxodecanoate?
The canonical SMILES for methyl 9-oxodecanoate is COC(=O)CCCCCCCC(C)=O.
What is the InChIKey of methyl 9-oxodecanoate?
The InChIKey is HBEFOKAECCZCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-10(12)8-6-4-3-5-7-9-11(13)14-2/h3-9H2,1-2H3.
What are the key properties of methyl 9-oxodecanoate?
methyl 9-oxodecanoate has a molecular weight of 200.28 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-oxodecanoate is sourced from PubChem (CID 17399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).