methyl 6,8-dibromooctanoate

C9H16Br2O2 — CID 154114537

IUPACmethyl 6,8-dibromooctanoate
SMILESCOC(=O)CCCCC(Br)CCBr
InChIInChI=1S/C9H16Br2O2/c1-13-9(12)5-3-2-4-8(11)6-7-10/h8H,2-7H2,1H3
InChIKeyREGRVIGAHIIBMS-UHFFFAOYSA-N
MW316.03 g/mol
LogP3.27
Rot. Bonds7

About methyl 6,8-dibromooctanoate

methyl 6,8-dibromooctanoate (PubChem CID 154114537) has the molecular formula C9H16Br2O2 and a molecular weight of 316.03 g/mol. Its IUPAC name is methyl 6,8-dibromooctanoate.

Molecular Properties

Compound Namemethyl 6,8-dibromooctanoate
PubChem CID154114537
Molecular FormulaC9H16Br2O2
Molecular Weight316.03 g/mol
Exact Mass313.95
IUPAC Namemethyl 6,8-dibromooctanoate
SMILESCOC(=O)CCCCC(Br)CCBr
InChIInChI=1S/C9H16Br2O2/c1-13-9(12)5-3-2-4-8(11)6-7-10/h8H,2-7H2,1H3
InChIKeyREGRVIGAHIIBMS-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.03
LogP ≤ 53.27
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 20-bromoicosanoate
CID 155895697
methyl 10-bromo-12,12,12-trichlorododecanoate
CID 11280934
methyl 8-bromo-9-oxodecanoate
CID 13099192
methyl 11-bromo-10-hydroxyundecanoate
CID 13032690
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 21-methyldocosanoate
CID 14178788
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of methyl 6,8-dibromooctanoate?
The IUPAC name of methyl 6,8-dibromooctanoate (CID 154114537) is methyl 6,8-dibromooctanoate.
What is the SMILES notation for methyl 6,8-dibromooctanoate?
The canonical SMILES for methyl 6,8-dibromooctanoate is COC(=O)CCCCC(Br)CCBr.
What is the InChIKey of methyl 6,8-dibromooctanoate?
The InChIKey is REGRVIGAHIIBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Br2O2/c1-13-9(12)5-3-2-4-8(11)6-7-10/h8H,2-7H2,1H3.
What are the key properties of methyl 6,8-dibromooctanoate?
methyl 6,8-dibromooctanoate has a molecular weight of 316.03 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,8-dibromooctanoate is sourced from PubChem (CID 154114537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).