methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate

C11H15BrO3 — CID 11300321

IUPACmethyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate
SMILESCOC(=O)/C=C(\C)C[C@@H](O)/C=C/C=C/Br
InChIInChI=1S/C11H15BrO3/c1-9(8-11(14)15-2)7-10(13)5-3-4-6-12/h3-6,8,10,13H,7H2,1-2H3/b5-3+,6-4+,9-8+/t10-/m0/s1
InChIKeyWGWYKQWVFJDGBR-IZQIJEHOSA-N
MW275.14 g/mol
LogP2.32
Rot. Bonds5

About methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate

methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate (PubChem CID 11300321) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate
PubChem CID11300321
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Namemethyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate
SMILESCOC(=O)/C=C(\C)C[C@@H](O)/C=C/C=C/Br
InChIInChI=1S/C11H15BrO3/c1-9(8-11(14)15-2)7-10(13)5-3-4-6-12/h3-6,8,10,13H,7H2,1-2H3/b5-3+,6-4+,9-8+/t10-/m0/s1
InChIKeyWGWYKQWVFJDGBR-IZQIJEHOSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate?
The IUPAC name of methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate (CID 11300321) is methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate.
What is the SMILES notation for methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate?
The canonical SMILES for methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate is COC(=O)/C=C(\C)C[C@@H](O)/C=C/C=C/Br.
What is the InChIKey of methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate?
The InChIKey is WGWYKQWVFJDGBR-IZQIJEHOSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-9(8-11(14)15-2)7-10(13)5-3-4-6-12/h3-6,8,10,13H,7H2,1-2H3/b5-3+,6-4+,9-8+/t10-/m0/s1.
What are the key properties of methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate?
methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate has a molecular weight of 275.14 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate is sourced from PubChem (CID 11300321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).