methyl (Z)-2-(bromomethyl)dodec-2-enoate

C14H25BrO2 — CID 134995786

IUPACmethyl (Z)-2-(bromomethyl)dodec-2-enoate
SMILESCCCCCCCCC/C=C(\CBr)C(=O)OC
InChIInChI=1S/C14H25BrO2/c1-3-4-5-6-7-8-9-10-11-13(12-15)14(16)17-2/h11H,3-10,12H2,1-2H3/b13-11+
InChIKeyMNZYEBIDBMLENH-ACCUITESSA-N
MW305.26 g/mol
LogP4.62
Rot. Bonds10

About methyl (Z)-2-(bromomethyl)dodec-2-enoate

methyl (Z)-2-(bromomethyl)dodec-2-enoate (PubChem CID 134995786) has the molecular formula C14H25BrO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is methyl (Z)-2-(bromomethyl)dodec-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(bromomethyl)dodec-2-enoate
PubChem CID134995786
Molecular FormulaC14H25BrO2
Molecular Weight305.26 g/mol
Exact Mass304.10
IUPAC Namemethyl (Z)-2-(bromomethyl)dodec-2-enoate
SMILESCCCCCCCCC/C=C(\CBr)C(=O)OC
InChIInChI=1S/C14H25BrO2/c1-3-4-5-6-7-8-9-10-11-13(12-15)14(16)17-2/h11H,3-10,12H2,1-2H3/b13-11+
InChIKeyMNZYEBIDBMLENH-ACCUITESSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.62
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

Ethyl 2-methyl-2-nonenoate
CID 5466549
Nsc41163
CID 5355606
Methyl 3-methyl-2Z-dodecenoate
CID 56935971
ethyl (E)-2-methyldec-2-enoate
CID 11413211
CID 568047
CID 568047
methyl (2E)-10-methylundeca-2,10-dienoate
CID 12032273
methyl (2E)-2,10-dimethylundeca-2,10-dienoate
CID 12032274
ethyl (Z)-2-(bromomethyl)hex-2-enoate
CID 13762684
methyl (2E)-2-methyl-2-dodecenoate
CID 24973910
Methyl 3-methyl-2-dodecenoate
CID 76463741
methyl (Z)-3-methyldec-2-enoate
CID 89095852
fluoro (Z)-2-(bromomethyl)non-2-enoate
CID 142927722

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(bromomethyl)dodec-2-enoate?
The IUPAC name of methyl (Z)-2-(bromomethyl)dodec-2-enoate (CID 134995786) is methyl (Z)-2-(bromomethyl)dodec-2-enoate.
What is the SMILES notation for methyl (Z)-2-(bromomethyl)dodec-2-enoate?
The canonical SMILES for methyl (Z)-2-(bromomethyl)dodec-2-enoate is CCCCCCCCC/C=C(\CBr)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(bromomethyl)dodec-2-enoate?
The InChIKey is MNZYEBIDBMLENH-ACCUITESSA-N. The full InChI is InChI=1S/C14H25BrO2/c1-3-4-5-6-7-8-9-10-11-13(12-15)14(16)17-2/h11H,3-10,12H2,1-2H3/b13-11+.
What are the key properties of methyl (Z)-2-(bromomethyl)dodec-2-enoate?
methyl (Z)-2-(bromomethyl)dodec-2-enoate has a molecular weight of 305.26 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(bromomethyl)dodec-2-enoate is sourced from PubChem (CID 134995786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).