undecyl 2,2-dibromoacetate

C13H24Br2O2 — CID 71430039

IUPACundecyl 2,2-dibromoacetate
SMILESCCCCCCCCCCCOC(=O)C(Br)Br
InChIInChI=1S/C13H24Br2O2/c1-2-3-4-5-6-7-8-9-10-11-17-13(16)12(14)15/h12H,2-11H2,1H3
InChIKeyGBLBKXOXACIHHQ-UHFFFAOYSA-N
MW372.14 g/mol
LogP5.18
Rot. Bonds11

About undecyl 2,2-dibromoacetate

undecyl 2,2-dibromoacetate (PubChem CID 71430039) has the molecular formula C13H24Br2O2 and a molecular weight of 372.14 g/mol. Its IUPAC name is undecyl 2,2-dibromoacetate.

Molecular Properties

Compound Nameundecyl 2,2-dibromoacetate
PubChem CID71430039
Molecular FormulaC13H24Br2O2
Molecular Weight372.14 g/mol
Exact Mass370.01
IUPAC Nameundecyl 2,2-dibromoacetate
SMILESCCCCCCCCCCCOC(=O)C(Br)Br
InChIInChI=1S/C13H24Br2O2/c1-2-3-4-5-6-7-8-9-10-11-17-13(16)12(14)15/h12H,2-11H2,1H3
InChIKeyGBLBKXOXACIHHQ-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.14
LogP ≤ 55.18
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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Related Compounds

octyl 2,2-dibromoacetate
CID 13035529
heptyl 2-bromobutanoate
CID 527510
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
octyl 2-bromododecanoate
CID 146451299
decyl 2-aminobutanoate
CID 5124907
octyl 2-bromo-3-oxopropanoate
CID 132916305
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
dihexyl 2-bromo-3-fluorobutanedioate
CID 5271582
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608

Frequently Asked Questions

What is the IUPAC name of undecyl 2,2-dibromoacetate?
The IUPAC name of undecyl 2,2-dibromoacetate (CID 71430039) is undecyl 2,2-dibromoacetate.
What is the SMILES notation for undecyl 2,2-dibromoacetate?
The canonical SMILES for undecyl 2,2-dibromoacetate is CCCCCCCCCCCOC(=O)C(Br)Br.
What is the InChIKey of undecyl 2,2-dibromoacetate?
The InChIKey is GBLBKXOXACIHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24Br2O2/c1-2-3-4-5-6-7-8-9-10-11-17-13(16)12(14)15/h12H,2-11H2,1H3.
What are the key properties of undecyl 2,2-dibromoacetate?
undecyl 2,2-dibromoacetate has a molecular weight of 372.14 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2,2-dibromoacetate is sourced from PubChem (CID 71430039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).