methyl 9-bromooctadecanoate

C19H37BrO2 — CID 11731588

IUPACmethyl 9-bromooctadecanoate
SMILESCCCCCCCCCC(Br)CCCCCCCC(=O)OC
InChIInChI=1S/C19H37BrO2/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h18H,3-17H2,1-2H3
InChIKeyQTOCKWQGWXDIBK-UHFFFAOYSA-N
MW377.41 g/mol
LogP6.79
Rot. Bonds16

About methyl 9-bromooctadecanoate

methyl 9-bromooctadecanoate (PubChem CID 11731588) has the molecular formula C19H37BrO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is methyl 9-bromooctadecanoate.

Molecular Properties

Compound Namemethyl 9-bromooctadecanoate
PubChem CID11731588
Molecular FormulaC19H37BrO2
Molecular Weight377.41 g/mol
Exact Mass376.20
IUPAC Namemethyl 9-bromooctadecanoate
SMILESCCCCCCCCCC(Br)CCCCCCCC(=O)OC
InChIInChI=1S/C19H37BrO2/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h18H,3-17H2,1-2H3
InChIKeyQTOCKWQGWXDIBK-UHFFFAOYSA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 56.79
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

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl 17-methyltetracosanoate
CID 91697154
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 6,8-dibromooctanoate
CID 154114537
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 7-methyldodecanoate
CID 162457531

Frequently Asked Questions

What is the IUPAC name of methyl 9-bromooctadecanoate?
The IUPAC name of methyl 9-bromooctadecanoate (CID 11731588) is methyl 9-bromooctadecanoate.
What is the SMILES notation for methyl 9-bromooctadecanoate?
The canonical SMILES for methyl 9-bromooctadecanoate is CCCCCCCCCC(Br)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-bromooctadecanoate?
The InChIKey is QTOCKWQGWXDIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37BrO2/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h18H,3-17H2,1-2H3.
What are the key properties of methyl 9-bromooctadecanoate?
methyl 9-bromooctadecanoate has a molecular weight of 377.41 g/mol, XLogP of 6.79, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-bromooctadecanoate is sourced from PubChem (CID 11731588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).