ethyl (E)-2-(bromomethyl)non-2-enoate

C12H21BrO2 — CID 23089530

IUPACethyl (E)-2-(bromomethyl)non-2-enoate
SMILESCCCCCC/C=C(/CBr)C(=O)OCC
InChIInChI=1S/C12H21BrO2/c1-3-5-6-7-8-9-11(10-13)12(14)15-4-2/h9H,3-8,10H2,1-2H3/b11-9-
InChIKeyGOEQDVGABUYXNJ-LUAWRHEFSA-N
MW277.20 g/mol
LogP3.84
Rot. Bonds8

About ethyl (E)-2-(bromomethyl)non-2-enoate

ethyl (E)-2-(bromomethyl)non-2-enoate (PubChem CID 23089530) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is ethyl (E)-2-(bromomethyl)non-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(bromomethyl)non-2-enoate
PubChem CID23089530
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Nameethyl (E)-2-(bromomethyl)non-2-enoate
SMILESCCCCCC/C=C(/CBr)C(=O)OCC
InChIInChI=1S/C12H21BrO2/c1-3-5-6-7-8-9-11(10-13)12(14)15-4-2/h9H,3-8,10H2,1-2H3/b11-9-
InChIKeyGOEQDVGABUYXNJ-LUAWRHEFSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.84
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Geranyl tiglate
CID 5367785
Geranyl Angelate
CID 38988903
2-Butenoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,Z)-
CID 20836217
Ethyl 2-methyl-2-nonenoate
CID 5466549
(E)-2-Octenyl 2-methyl-(E)-2-butenoate
CID 5367738
(E)-3,7-Dimethyl-2,6-octadienyl 2-methylisocrotonate
CID 16205469
Nsc41163
CID 5355606
2-Butenoic acid, 2(or 3)-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 24578
Ethyl (2E)-6-bromohex-2-enoate
CID 9991050
Ethyl (E)-7-bromohept-2-enoate
CID 10243149
ethyl (E)-2-methyldec-2-enoate
CID 11413211
CID 568047
CID 568047

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(bromomethyl)non-2-enoate?
The IUPAC name of ethyl (E)-2-(bromomethyl)non-2-enoate (CID 23089530) is ethyl (E)-2-(bromomethyl)non-2-enoate.
What is the SMILES notation for ethyl (E)-2-(bromomethyl)non-2-enoate?
The canonical SMILES for ethyl (E)-2-(bromomethyl)non-2-enoate is CCCCCC/C=C(/CBr)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(bromomethyl)non-2-enoate?
The InChIKey is GOEQDVGABUYXNJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-3-5-6-7-8-9-11(10-13)12(14)15-4-2/h9H,3-8,10H2,1-2H3/b11-9-.
What are the key properties of ethyl (E)-2-(bromomethyl)non-2-enoate?
ethyl (E)-2-(bromomethyl)non-2-enoate has a molecular weight of 277.20 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(bromomethyl)non-2-enoate is sourced from PubChem (CID 23089530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).