(E)-14-bromo-2-methyltetradec-2-enoate

C15H26BrO2- — CID 21126147

IUPAC(E)-14-bromo-2-methyltetradec-2-enoate
SMILESC/C(=C\CCCCCCCCCCCBr)C(=O)[O-]
InChIInChI=1S/C15H27BrO2/c1-14(15(17)18)12-10-8-6-4-2-3-5-7-9-11-13-16/h12H,2-11,13H2,1H3,(H,17,18)/p-1/b14-12+
InChIKeyCJMVQCVMLAEIEY-WYMLVPIESA-M
MW318.27 g/mol
LogP3.98
Rot. Bonds12

About (E)-14-bromo-2-methyltetradec-2-enoate

(E)-14-bromo-2-methyltetradec-2-enoate (PubChem CID 21126147) has the molecular formula C15H26BrO2- and a molecular weight of 318.27 g/mol. Its IUPAC name is (E)-14-bromo-2-methyltetradec-2-enoate.

Molecular Properties

Compound Name(E)-14-bromo-2-methyltetradec-2-enoate
PubChem CID21126147
Molecular FormulaC15H26BrO2-
Molecular Weight318.27 g/mol
Exact Mass317.11
IUPAC Name(E)-14-bromo-2-methyltetradec-2-enoate
SMILESC/C(=C\CCCCCCCCCCCBr)C(=O)[O-]
InChIInChI=1S/C15H27BrO2/c1-14(15(17)18)12-10-8-6-4-2-3-5-7-9-11-13-16/h12H,2-11,13H2,1H3,(H,17,18)/p-1/b14-12+
InChIKeyCJMVQCVMLAEIEY-WYMLVPIESA-M
XLogP3.98
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.98
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

fluoro (Z)-2-(bromomethyl)non-2-enoate
CID 142927722
fluoro (Z)-2-(bromomethyl)hex-2-enoate
CID 142927770
Fluoro 2-methyltridec-2-enoate
CID 174462094
Fluoro 2-methylundec-2-enoate
CID 174510755
Fluoro 2-methyldec-2-enoate
CID 174535636
Fluoro 2-methylpentadec-2-enoate
CID 174861894
dimethyl (2Z,8E)-2-(bromomethyl)deca-2,8-dienedioate
CID 102381396
methyl (Z)-2-(bromomethyl)dodec-2-enoate
CID 134995786
Bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate
CID 141260589
ethyl (Z)-2-(bromomethyl)non-2-enoate
CID 12453764
methyl (Z)-2-(bromomethyl)oct-2-enoate
CID 15467463
(E)-14-bromo-2-methyltetradec-2-enoic acid
CID 21126148

Frequently Asked Questions

What is the IUPAC name of (E)-14-bromo-2-methyltetradec-2-enoate?
The IUPAC name of (E)-14-bromo-2-methyltetradec-2-enoate (CID 21126147) is (E)-14-bromo-2-methyltetradec-2-enoate.
What is the SMILES notation for (E)-14-bromo-2-methyltetradec-2-enoate?
The canonical SMILES for (E)-14-bromo-2-methyltetradec-2-enoate is C/C(=C\CCCCCCCCCCCBr)C(=O)[O-].
What is the InChIKey of (E)-14-bromo-2-methyltetradec-2-enoate?
The InChIKey is CJMVQCVMLAEIEY-WYMLVPIESA-M. The full InChI is InChI=1S/C15H27BrO2/c1-14(15(17)18)12-10-8-6-4-2-3-5-7-9-11-13-16/h12H,2-11,13H2,1H3,(H,17,18)/p-1/b14-12+.
What are the key properties of (E)-14-bromo-2-methyltetradec-2-enoate?
(E)-14-bromo-2-methyltetradec-2-enoate has a molecular weight of 318.27 g/mol, XLogP of 3.98, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-14-bromo-2-methyltetradec-2-enoate is sourced from PubChem (CID 21126147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).