5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate

C21H40Br2O4 — CID 159910032

IUPAC5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate
SMILESCCCCCC(CCCCC)OC(=O)CCCCBr.O=C(O)CCCCBr
InChIInChI=1S/C16H31BrO2.C5H9BrO2/c1-3-5-7-11-15(12-8-6-4-2)19-16(18)13-9-10-14-17;6-4-2-1-3-5(7)8/h15H,3-14H2,1-2H3;1-4H2,(H,7,8)
InChIKeyNXBMZEXUCDKGKU-UHFFFAOYSA-N
MW516.36 g/mol
LogP7.26
Rot. Bonds17

About 5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate

5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate (PubChem CID 159910032) has the molecular formula C21H40Br2O4 and a molecular weight of 516.36 g/mol. Its IUPAC name is 5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate.

Molecular Properties

Compound Name5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate
PubChem CID159910032
Molecular FormulaC21H40Br2O4
Molecular Weight516.36 g/mol
Exact Mass514.13
IUPAC Name5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate
SMILESCCCCCC(CCCCC)OC(=O)CCCCBr.O=C(O)CCCCBr
InChIInChI=1S/C16H31BrO2.C5H9BrO2/c1-3-5-7-11-15(12-8-6-4-2)19-16(18)13-9-10-14-17;6-4-2-1-3-5(7)8/h15H,3-14H2,1-2H3;1-4H2,(H,7,8)
InChIKeyNXBMZEXUCDKGKU-UHFFFAOYSA-N
XLogP7.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.36
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate?
The IUPAC name of 5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate (CID 159910032) is 5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate.
What is the SMILES notation for 5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate?
The canonical SMILES for 5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate is CCCCCC(CCCCC)OC(=O)CCCCBr.O=C(O)CCCCBr.
What is the InChIKey of 5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate?
The InChIKey is NXBMZEXUCDKGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO2.C5H9BrO2/c1-3-5-7-11-15(12-8-6-4-2)19-16(18)13-9-10-14-17;6-4-2-1-3-5(7)8/h15H,3-14H2,1-2H3;1-4H2,(H,7,8).
What are the key properties of 5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate?
5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate has a molecular weight of 516.36 g/mol, XLogP of 7.26, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate is sourced from PubChem (CID 159910032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).