2-butyloctyl 8-bromooctanoate

C20H39BrO2 — CID 129071902

IUPAC2-butyloctyl 8-bromooctanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCBr
InChIInChI=1S/C20H39BrO2/c1-3-5-7-11-15-19(14-6-4-2)18-23-20(22)16-12-9-8-10-13-17-21/h19H,3-18H2,1-2H3
InChIKeyTYXXVOFGNHRJRF-UHFFFAOYSA-N
MW391.43 g/mol
LogP7.04
Rot. Bonds17

About 2-butyloctyl 8-bromooctanoate

2-butyloctyl 8-bromooctanoate (PubChem CID 129071902) has the molecular formula C20H39BrO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-butyloctyl 8-bromooctanoate.

Molecular Properties

Compound Name2-butyloctyl 8-bromooctanoate
PubChem CID129071902
Molecular FormulaC20H39BrO2
Molecular Weight391.43 g/mol
Exact Mass390.21
IUPAC Name2-butyloctyl 8-bromooctanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCBr
InChIInChI=1S/C20H39BrO2/c1-3-5-7-11-15-19(14-6-4-2)18-23-20(22)16-12-9-8-10-13-17-21/h19H,3-18H2,1-2H3
InChIKeyTYXXVOFGNHRJRF-UHFFFAOYSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 57.04
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

[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
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CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate
CID 165058234
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate
CID 177026661
2-hexyldecyl 8-aminooctadecanoate
CID 169107507

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 8-bromooctanoate?
The IUPAC name of 2-butyloctyl 8-bromooctanoate (CID 129071902) is 2-butyloctyl 8-bromooctanoate.
What is the SMILES notation for 2-butyloctyl 8-bromooctanoate?
The canonical SMILES for 2-butyloctyl 8-bromooctanoate is CCCCCCC(CCCC)COC(=O)CCCCCCCBr.
What is the InChIKey of 2-butyloctyl 8-bromooctanoate?
The InChIKey is TYXXVOFGNHRJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39BrO2/c1-3-5-7-11-15-19(14-6-4-2)18-23-20(22)16-12-9-8-10-13-17-21/h19H,3-18H2,1-2H3.
What are the key properties of 2-butyloctyl 8-bromooctanoate?
2-butyloctyl 8-bromooctanoate has a molecular weight of 391.43 g/mol, XLogP of 7.04, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 8-bromooctanoate is sourced from PubChem (CID 129071902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).