methyl 10-bromo-12,12,12-trichlorododecanoate

C13H22BrCl3O2 — CID 11280934

IUPACmethyl 10-bromo-12,12,12-trichlorododecanoate
SMILESCOC(=O)CCCCCCCCC(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C13H22BrCl3O2/c1-19-12(18)9-7-5-3-2-4-6-8-11(14)10-13(15,16)17/h11H,2-10H2,1H3
InChIKeyOWOQQLQIQADZRK-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.80
Rot. Bonds10

About methyl 10-bromo-12,12,12-trichlorododecanoate

methyl 10-bromo-12,12,12-trichlorododecanoate (PubChem CID 11280934) has the molecular formula C13H22BrCl3O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is methyl 10-bromo-12,12,12-trichlorododecanoate.

Molecular Properties

Compound Namemethyl 10-bromo-12,12,12-trichlorododecanoate
PubChem CID11280934
Molecular FormulaC13H22BrCl3O2
Molecular Weight396.58 g/mol
Exact Mass393.99
IUPAC Namemethyl 10-bromo-12,12,12-trichlorododecanoate
SMILESCOC(=O)CCCCCCCCC(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C13H22BrCl3O2/c1-19-12(18)9-7-5-3-2-4-6-8-11(14)10-13(15,16)17/h11H,2-10H2,1H3
InChIKeyOWOQQLQIQADZRK-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-bromooctadecanoate
CID 11731588
methyl 6,8-dibromooctanoate
CID 154114537
methyl 8-bromo-9-oxodecanoate
CID 13099192
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 21-methyldocosanoate
CID 14178788
dimethyl 9-oxooctadecanedioate
CID 544455
methyl 9-hydroxydecanoate
CID 530430
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 14-hydroxypentadecanoate
CID 13111893

Frequently Asked Questions

What is the IUPAC name of methyl 10-bromo-12,12,12-trichlorododecanoate?
The IUPAC name of methyl 10-bromo-12,12,12-trichlorododecanoate (CID 11280934) is methyl 10-bromo-12,12,12-trichlorododecanoate.
What is the SMILES notation for methyl 10-bromo-12,12,12-trichlorododecanoate?
The canonical SMILES for methyl 10-bromo-12,12,12-trichlorododecanoate is COC(=O)CCCCCCCCC(Br)CC(Cl)(Cl)Cl.
What is the InChIKey of methyl 10-bromo-12,12,12-trichlorododecanoate?
The InChIKey is OWOQQLQIQADZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrCl3O2/c1-19-12(18)9-7-5-3-2-4-6-8-11(14)10-13(15,16)17/h11H,2-10H2,1H3.
What are the key properties of methyl 10-bromo-12,12,12-trichlorododecanoate?
methyl 10-bromo-12,12,12-trichlorododecanoate has a molecular weight of 396.58 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-bromo-12,12,12-trichlorododecanoate is sourced from PubChem (CID 11280934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).