2-(6-bromohexyl)-3-octylundecanoic acid

C25H49BrO2 — CID 172859038

IUPAC2-(6-bromohexyl)-3-octylundecanoic acid
SMILESCCCCCCCCC(CCCCCCCC)C(CCCCCCBr)C(=O)O
InChIInChI=1S/C25H49BrO2/c1-3-5-7-9-11-15-19-23(20-16-12-10-8-6-4-2)24(25(27)28)21-17-13-14-18-22-26/h23-24H,3-22H2,1-2H3,(H,27,28)
InChIKeyZCLJYLRGEGCNPW-UHFFFAOYSA-N
MW461.57 g/mol
LogP9.15
Rot. Bonds22

About 2-(6-bromohexyl)-3-octylundecanoic acid

2-(6-bromohexyl)-3-octylundecanoic acid (PubChem CID 172859038) has the molecular formula C25H49BrO2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-(6-bromohexyl)-3-octylundecanoic acid.

Molecular Properties

Compound Name2-(6-bromohexyl)-3-octylundecanoic acid
PubChem CID172859038
Molecular FormulaC25H49BrO2
Molecular Weight461.57 g/mol
Exact Mass460.29
IUPAC Name2-(6-bromohexyl)-3-octylundecanoic acid
SMILESCCCCCCCCC(CCCCCCCC)C(CCCCCCBr)C(=O)O
InChIInChI=1S/C25H49BrO2/c1-3-5-7-9-11-15-19-23(20-16-12-10-8-6-4-2)24(25(27)28)21-17-13-14-18-22-26/h23-24H,3-22H2,1-2H3,(H,27,28)
InChIKeyZCLJYLRGEGCNPW-UHFFFAOYSA-N
XLogP9.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-octadecan-7-ylhexadecanoic acid
CID 57023250
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
CID 172740616
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid
CID 177306164
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
2-nonan-5-ylhexanedioic acid
CID 19830332
2-methyl-3-octadecylbutanedioic acid
CID 21183584

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromohexyl)-3-octylundecanoic acid?
The IUPAC name of 2-(6-bromohexyl)-3-octylundecanoic acid (CID 172859038) is 2-(6-bromohexyl)-3-octylundecanoic acid.
What is the SMILES notation for 2-(6-bromohexyl)-3-octylundecanoic acid?
The canonical SMILES for 2-(6-bromohexyl)-3-octylundecanoic acid is CCCCCCCCC(CCCCCCCC)C(CCCCCCBr)C(=O)O.
What is the InChIKey of 2-(6-bromohexyl)-3-octylundecanoic acid?
The InChIKey is ZCLJYLRGEGCNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49BrO2/c1-3-5-7-9-11-15-19-23(20-16-12-10-8-6-4-2)24(25(27)28)21-17-13-14-18-22-26/h23-24H,3-22H2,1-2H3,(H,27,28).
What are the key properties of 2-(6-bromohexyl)-3-octylundecanoic acid?
2-(6-bromohexyl)-3-octylundecanoic acid has a molecular weight of 461.57 g/mol, XLogP of 9.15, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexyl)-3-octylundecanoic acid is sourced from PubChem (CID 172859038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).