methyl 8-bromo-9-oxodecanoate

C11H19BrO3 — CID 13099192

IUPACmethyl 8-bromo-9-oxodecanoate
SMILESCOC(=O)CCCCCCC(Br)C(C)=O
InChIInChI=1S/C11H19BrO3/c1-9(13)10(12)7-5-3-4-6-8-11(14)15-2/h10H,3-8H2,1-2H3
InChIKeyQYVGRDGIQSWYGX-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.85
Rot. Bonds8

About methyl 8-bromo-9-oxodecanoate

methyl 8-bromo-9-oxodecanoate (PubChem CID 13099192) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is methyl 8-bromo-9-oxodecanoate.

Molecular Properties

Compound Namemethyl 8-bromo-9-oxodecanoate
PubChem CID13099192
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Namemethyl 8-bromo-9-oxodecanoate
SMILESCOC(=O)CCCCCCC(Br)C(C)=O
InChIInChI=1S/C11H19BrO3/c1-9(13)10(12)7-5-3-4-6-8-11(14)15-2/h10H,3-8H2,1-2H3
InChIKeyQYVGRDGIQSWYGX-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 9-bromooctadecanoate
CID 11731588
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 21-methyldocosanoate
CID 14178788
dimethyl 9-oxooctadecanedioate
CID 544455
methyl 7-acetyldodecanoate
CID 101282226
methyl 6-acetyldodecanoate
CID 101282225
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 14-hydroxypentadecanoate
CID 13111893

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-9-oxodecanoate?
The IUPAC name of methyl 8-bromo-9-oxodecanoate (CID 13099192) is methyl 8-bromo-9-oxodecanoate.
What is the SMILES notation for methyl 8-bromo-9-oxodecanoate?
The canonical SMILES for methyl 8-bromo-9-oxodecanoate is COC(=O)CCCCCCC(Br)C(C)=O.
What is the InChIKey of methyl 8-bromo-9-oxodecanoate?
The InChIKey is QYVGRDGIQSWYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3/c1-9(13)10(12)7-5-3-4-6-8-11(14)15-2/h10H,3-8H2,1-2H3.
What are the key properties of methyl 8-bromo-9-oxodecanoate?
methyl 8-bromo-9-oxodecanoate has a molecular weight of 279.17 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-9-oxodecanoate is sourced from PubChem (CID 13099192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).