methyl 11-oxoundecanoate

C12H22O3 — CID 11020258

IUPACmethyl 11-oxoundecanoate
SMILESCOC(=O)CCCCCCCCCC=O
InChIInChI=1S/C12H22O3/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h11H,2-10H2,1H3
InChIKeyRHGDHBUHYHTCSH-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.87
Rot. Bonds10

About methyl 11-oxoundecanoate

methyl 11-oxoundecanoate (PubChem CID 11020258) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 11-oxoundecanoate.

Molecular Properties

Compound Namemethyl 11-oxoundecanoate
PubChem CID11020258
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 11-oxoundecanoate
SMILESCOC(=O)CCCCCCCCCC=O
InChIInChI=1S/C12H22O3/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h11H,2-10H2,1H3
InChIKeyRHGDHBUHYHTCSH-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.87
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'}

Analyze methyl 11-oxoundecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 11-oxoundecanoate?
The IUPAC name of methyl 11-oxoundecanoate (CID 11020258) is methyl 11-oxoundecanoate.
What is the SMILES notation for methyl 11-oxoundecanoate?
The canonical SMILES for methyl 11-oxoundecanoate is COC(=O)CCCCCCCCCC=O.
What is the InChIKey of methyl 11-oxoundecanoate?
The InChIKey is RHGDHBUHYHTCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h11H,2-10H2,1H3.
What are the key properties of methyl 11-oxoundecanoate?
methyl 11-oxoundecanoate has a molecular weight of 214.30 g/mol, XLogP of 2.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-oxoundecanoate is sourced from PubChem (CID 11020258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).