methyl 20-bromoicosanoate

C21H41BrO2 — CID 155895697

IUPACmethyl 20-bromoicosanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C21H41BrO2/c1-24-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h2-20H2,1H3
InChIKeyNJHLMXFOWHGHSK-UHFFFAOYSA-N
MW405.46 g/mol
LogP7.58
Rot. Bonds19

About methyl 20-bromoicosanoate

methyl 20-bromoicosanoate (PubChem CID 155895697) has the molecular formula C21H41BrO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is methyl 20-bromoicosanoate.

Molecular Properties

Compound Namemethyl 20-bromoicosanoate
PubChem CID155895697
Molecular FormulaC21H41BrO2
Molecular Weight405.46 g/mol
Exact Mass404.23
IUPAC Namemethyl 20-bromoicosanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C21H41BrO2/c1-24-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h2-20H2,1H3
InChIKeyNJHLMXFOWHGHSK-UHFFFAOYSA-N
XLogP7.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 57.58
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

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 12-bromododecanoate;methyl 12-iodododecanoate
CID 161281247
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;molecular hydrogen
CID 173272620
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl 7-oxooctanoate
CID 539108

Frequently Asked Questions

What is the IUPAC name of methyl 20-bromoicosanoate?
The IUPAC name of methyl 20-bromoicosanoate (CID 155895697) is methyl 20-bromoicosanoate.
What is the SMILES notation for methyl 20-bromoicosanoate?
The canonical SMILES for methyl 20-bromoicosanoate is COC(=O)CCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of methyl 20-bromoicosanoate?
The InChIKey is NJHLMXFOWHGHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41BrO2/c1-24-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h2-20H2,1H3.
What are the key properties of methyl 20-bromoicosanoate?
methyl 20-bromoicosanoate has a molecular weight of 405.46 g/mol, XLogP of 7.58, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 20-bromoicosanoate is sourced from PubChem (CID 155895697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).