methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate

C11H17BrO3 — CID 11119369

IUPACmethyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate
SMILESCOC(=O)/C(=C/CCCCCC=O)CBr
InChIInChI=1S/C11H17BrO3/c1-15-11(14)10(9-12)7-5-3-2-4-6-8-13/h7-8H,2-6,9H2,1H3/b10-7+
InChIKeyXFKYHZFBJUDXRT-JXMROGBWSA-N
MW277.16 g/mol
LogP2.63
Rot. Bonds8

About methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate

methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate (PubChem CID 11119369) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate
PubChem CID11119369
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Namemethyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate
SMILESCOC(=O)/C(=C/CCCCCC=O)CBr
InChIInChI=1S/C11H17BrO3/c1-15-11(14)10(9-12)7-5-3-2-4-6-8-13/h7-8H,2-6,9H2,1H3/b10-7+
InChIKeyXFKYHZFBJUDXRT-JXMROGBWSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate?
The IUPAC name of methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate (CID 11119369) is methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate.
What is the SMILES notation for methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate?
The canonical SMILES for methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate is COC(=O)/C(=C/CCCCCC=O)CBr.
What is the InChIKey of methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate?
The InChIKey is XFKYHZFBJUDXRT-JXMROGBWSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-15-11(14)10(9-12)7-5-3-2-4-6-8-13/h7-8H,2-6,9H2,1H3/b10-7+.
What are the key properties of methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate?
methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate has a molecular weight of 277.16 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate is sourced from PubChem (CID 11119369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).