methyl 8-bromo-2,6-dimethylocta-2,6-dienoate

C11H17BrO2 — CID 76842372

IUPACmethyl 8-bromo-2,6-dimethylocta-2,6-dienoate
SMILESCOC(=O)C(C)=CCCC(C)=CCBr
InChIInChI=1S/C11H17BrO2/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6-7H,4-5,8H2,1-3H3
InChIKeyFKKUIFKOVBSFRS-UHFFFAOYSA-N
MW261.16 g/mol
LogP3.23
Rot. Bonds5

About methyl 8-bromo-2,6-dimethylocta-2,6-dienoate

methyl 8-bromo-2,6-dimethylocta-2,6-dienoate (PubChem CID 76842372) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is methyl 8-bromo-2,6-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl 8-bromo-2,6-dimethylocta-2,6-dienoate
PubChem CID76842372
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Namemethyl 8-bromo-2,6-dimethylocta-2,6-dienoate
SMILESCOC(=O)C(C)=CCCC(C)=CCBr
InChIInChI=1S/C11H17BrO2/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6-7H,4-5,8H2,1-3H3
InChIKeyFKKUIFKOVBSFRS-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
CID 6536858
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
methyl (E)-2-methylhex-2-enoate
CID 5364816
dimethyl (2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenedioate
CID 58913835
methyl (2E)-2-methyl-6-methylideneocta-2,7-dienoate
CID 121220543
methyl 5-amino-2-methylpent-2-enoate
CID 57069789
(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium
CID 57349793
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
methyl 2-methylhepta-2,6-dienoate
CID 54478570
methyl (E)-2-methylhept-2-enoate
CID 13122847
methyl 2-methyloct-2-enoate
CID 71403822
methyl 7-amino-2-methylhept-2-enoate
CID 86161223

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-2,6-dimethylocta-2,6-dienoate?
The IUPAC name of methyl 8-bromo-2,6-dimethylocta-2,6-dienoate (CID 76842372) is methyl 8-bromo-2,6-dimethylocta-2,6-dienoate.
What is the SMILES notation for methyl 8-bromo-2,6-dimethylocta-2,6-dienoate?
The canonical SMILES for methyl 8-bromo-2,6-dimethylocta-2,6-dienoate is COC(=O)C(C)=CCCC(C)=CCBr.
What is the InChIKey of methyl 8-bromo-2,6-dimethylocta-2,6-dienoate?
The InChIKey is FKKUIFKOVBSFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6-7H,4-5,8H2,1-3H3.
What are the key properties of methyl 8-bromo-2,6-dimethylocta-2,6-dienoate?
methyl 8-bromo-2,6-dimethylocta-2,6-dienoate has a molecular weight of 261.16 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-2,6-dimethylocta-2,6-dienoate is sourced from PubChem (CID 76842372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).