ethyl 11-bromo(114C)undecanoate

C13H25BrO2 — CID 10266488

IUPACethyl 11-bromo(114C)undecanoate
SMILESCCO[14C](=O)CCCCCCCCCCBr
InChIInChI=1S/C13H25BrO2/c1-2-16-13(15)11-9-7-5-3-4-6-8-10-12-14/h2-12H2,1H3/i13+2
InChIKeyRGWOAXNKJWTDFA-ALWQSETLSA-N
MW295.24 g/mol
LogP4.46
Rot. Bonds11

About ethyl 11-bromo(114C)undecanoate

ethyl 11-bromo(114C)undecanoate (PubChem CID 10266488) has the molecular formula C13H25BrO2 and a molecular weight of 295.24 g/mol. Its IUPAC name is ethyl 11-bromo(114C)undecanoate.

Molecular Properties

Compound Nameethyl 11-bromo(114C)undecanoate
PubChem CID10266488
Molecular FormulaC13H25BrO2
Molecular Weight295.24 g/mol
Exact Mass294.11
IUPAC Nameethyl 11-bromo(114C)undecanoate
SMILESCCO[14C](=O)CCCCCCCCCCBr
InChIInChI=1S/C13H25BrO2/c1-2-16-13(15)11-9-7-5-3-4-6-8-10-12-14/h2-12H2,1H3/i13+2
InChIKeyRGWOAXNKJWTDFA-ALWQSETLSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 54.46
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-bromo(114C)undecanoate?
The IUPAC name of ethyl 11-bromo(114C)undecanoate (CID 10266488) is ethyl 11-bromo(114C)undecanoate.
What is the SMILES notation for ethyl 11-bromo(114C)undecanoate?
The canonical SMILES for ethyl 11-bromo(114C)undecanoate is CCO[14C](=O)CCCCCCCCCCBr.
What is the InChIKey of ethyl 11-bromo(114C)undecanoate?
The InChIKey is RGWOAXNKJWTDFA-ALWQSETLSA-N. The full InChI is InChI=1S/C13H25BrO2/c1-2-16-13(15)11-9-7-5-3-4-6-8-10-12-14/h2-12H2,1H3/i13+2.
What are the key properties of ethyl 11-bromo(114C)undecanoate?
ethyl 11-bromo(114C)undecanoate has a molecular weight of 295.24 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-bromo(114C)undecanoate is sourced from PubChem (CID 10266488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).