methyl 12-oxododecanoate

C13H24O3 — CID 10421317

IUPACmethyl 12-oxododecanoate
SMILESCOC(=O)CCCCCCCCCCC=O
InChIInChI=1S/C13H24O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h12H,2-11H2,1H3
InChIKeyQFZLQCAXDXMEFE-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.26
Rot. Bonds11

About methyl 12-oxododecanoate

methyl 12-oxododecanoate (PubChem CID 10421317) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 12-oxododecanoate.

Molecular Properties

Compound Namemethyl 12-oxododecanoate
PubChem CID10421317
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 12-oxododecanoate
SMILESCOC(=O)CCCCCCCCCCC=O
InChIInChI=1S/C13H24O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h12H,2-11H2,1H3
InChIKeyQFZLQCAXDXMEFE-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 12-oxododecanoate?
The IUPAC name of methyl 12-oxododecanoate (CID 10421317) is methyl 12-oxododecanoate.
What is the SMILES notation for methyl 12-oxododecanoate?
The canonical SMILES for methyl 12-oxododecanoate is COC(=O)CCCCCCCCCCC=O.
What is the InChIKey of methyl 12-oxododecanoate?
The InChIKey is QFZLQCAXDXMEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h12H,2-11H2,1H3.
What are the key properties of methyl 12-oxododecanoate?
methyl 12-oxododecanoate has a molecular weight of 228.33 g/mol, XLogP of 3.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-oxododecanoate is sourced from PubChem (CID 10421317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).