methyl 10-chloro-11-oxoundecanoate

C12H21ClO3 — CID 71410947

IUPACmethyl 10-chloro-11-oxoundecanoate
SMILESCOC(=O)CCCCCCCCC(Cl)C=O
InChIInChI=1S/C12H21ClO3/c1-16-12(15)9-7-5-3-2-4-6-8-11(13)10-14/h10-11H,2-9H2,1H3
InChIKeyZIUVSVTXVQWYLH-UHFFFAOYSA-N
MW248.75 g/mol
LogP3.09
Rot. Bonds10

About methyl 10-chloro-11-oxoundecanoate

methyl 10-chloro-11-oxoundecanoate (PubChem CID 71410947) has the molecular formula C12H21ClO3 and a molecular weight of 248.75 g/mol. Its IUPAC name is methyl 10-chloro-11-oxoundecanoate.

Molecular Properties

Compound Namemethyl 10-chloro-11-oxoundecanoate
PubChem CID71410947
Molecular FormulaC12H21ClO3
Molecular Weight248.75 g/mol
Exact Mass248.12
IUPAC Namemethyl 10-chloro-11-oxoundecanoate
SMILESCOC(=O)CCCCCCCCC(Cl)C=O
InChIInChI=1S/C12H21ClO3/c1-16-12(15)9-7-5-3-2-4-6-8-11(13)10-14/h10-11H,2-9H2,1H3
InChIKeyZIUVSVTXVQWYLH-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 53.09
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 10-chloro-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

Related Compounds

methyl 10-chloro-11-hydroxyiminoundecanoate
CID 71410948
methyl 6-methyl-7-oxoheptanoate
CID 19897350
methyl 6-chloroheptanoate
CID 11423919
methyl 9-chloroundecanoate
CID 12772138
dimethyl 6,7,9,10-tetrachlorooctadecanedioate
CID 91752995
dimethyl tricosanedioate
CID 12632762
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 11-chloropentadecanoate
CID 86008210
methyl 11-chlorohexadecanoate
CID 13234969
methyl 12-chloroicosanoate
CID 100938376

Frequently Asked Questions

What is the IUPAC name of methyl 10-chloro-11-oxoundecanoate?
The IUPAC name of methyl 10-chloro-11-oxoundecanoate (CID 71410947) is methyl 10-chloro-11-oxoundecanoate.
What is the SMILES notation for methyl 10-chloro-11-oxoundecanoate?
The canonical SMILES for methyl 10-chloro-11-oxoundecanoate is COC(=O)CCCCCCCCC(Cl)C=O.
What is the InChIKey of methyl 10-chloro-11-oxoundecanoate?
The InChIKey is ZIUVSVTXVQWYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO3/c1-16-12(15)9-7-5-3-2-4-6-8-11(13)10-14/h10-11H,2-9H2,1H3.
What are the key properties of methyl 10-chloro-11-oxoundecanoate?
methyl 10-chloro-11-oxoundecanoate has a molecular weight of 248.75 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-chloro-11-oxoundecanoate is sourced from PubChem (CID 71410947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).