methyl 2-oxodecanoate

C11H20O3 — CID 545552

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

About methyl 2-oxodecanoate

methyl 2-oxodecanoate (PubChem CID 545552) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 2-oxodecanoate.

Molecular Properties

Compound Namemethyl 2-oxodecanoate
PubChem CID545552
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 2-oxodecanoate
SMILESCCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C11H20O3/c1-3-4-5-6-7-8-9-10(12)11(13)14-2/h3-9H2,1-2H3
InChIKeyNSZDIELRLJXNCU-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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxodecanoate?
The IUPAC name of methyl 2-oxodecanoate (CID 545552) is methyl 2-oxodecanoate.
What is the SMILES notation for methyl 2-oxodecanoate?
The canonical SMILES for methyl 2-oxodecanoate is CCCCCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 2-oxodecanoate?
The InChIKey is NSZDIELRLJXNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-4-5-6-7-8-9-10(12)11(13)14-2/h3-9H2,1-2H3.
What are the key properties of methyl 2-oxodecanoate?
methyl 2-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 2-oxodecanoate is sourced from PubChem (CID 545552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).