3-bromobutanoic acid;octyl 2-bromododecanoate

C24H46Br2O4 — CID 146451298

IUPAC3-bromobutanoic acid;octyl 2-bromododecanoate
SMILESCC(Br)CC(=O)O.CCCCCCCCCCC(Br)C(=O)OCCCCCCCC
InChIInChI=1S/C20H39BrO2.C4H7BrO2/c1-3-5-7-9-11-12-13-15-17-19(21)20(22)23-18-16-14-10-8-6-4-2;1-3(5)2-4(6)7/h19H,3-18H2,1-2H3;3H,2H2,1H3,(H,6,7)
InChIKeyXAIZHAGLHJGGSS-UHFFFAOYSA-N
MW558.44 g/mol
LogP8.43
Rot. Bonds19

About 3-bromobutanoic acid;octyl 2-bromododecanoate

3-bromobutanoic acid;octyl 2-bromododecanoate (PubChem CID 146451298) has the molecular formula C24H46Br2O4 and a molecular weight of 558.44 g/mol. Its IUPAC name is 3-bromobutanoic acid;octyl 2-bromododecanoate.

Molecular Properties

Compound Name3-bromobutanoic acid;octyl 2-bromododecanoate
PubChem CID146451298
Molecular FormulaC24H46Br2O4
Molecular Weight558.44 g/mol
Exact Mass556.18
IUPAC Name3-bromobutanoic acid;octyl 2-bromododecanoate
SMILESCC(Br)CC(=O)O.CCCCCCCCCCC(Br)C(=O)OCCCCCCCC
InChIInChI=1S/C20H39BrO2.C4H7BrO2/c1-3-5-7-9-11-12-13-15-17-19(21)20(22)23-18-16-14-10-8-6-4-2;1-3(5)2-4(6)7/h19H,3-18H2,1-2H3;3H,2H2,1H3,(H,6,7)
InChIKeyXAIZHAGLHJGGSS-UHFFFAOYSA-N
XLogP8.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.44
LogP ≤ 58.43
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

octyl 2-bromododecanoate
CID 146451299
3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468
dodecyl 2-bromo-5-pentanoyloxypentanoate
CID 146451302
heptyl 2-bromobutanoate
CID 527510
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
methyl (2S)-2-bromotetradecanoate
CID 95858647
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
decyl 2-hexan-2-yltetradecanoate
CID 87072670

Frequently Asked Questions

What is the IUPAC name of 3-bromobutanoic acid;octyl 2-bromododecanoate?
The IUPAC name of 3-bromobutanoic acid;octyl 2-bromododecanoate (CID 146451298) is 3-bromobutanoic acid;octyl 2-bromododecanoate.
What is the SMILES notation for 3-bromobutanoic acid;octyl 2-bromododecanoate?
The canonical SMILES for 3-bromobutanoic acid;octyl 2-bromododecanoate is CC(Br)CC(=O)O.CCCCCCCCCCC(Br)C(=O)OCCCCCCCC.
What is the InChIKey of 3-bromobutanoic acid;octyl 2-bromododecanoate?
The InChIKey is XAIZHAGLHJGGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39BrO2.C4H7BrO2/c1-3-5-7-9-11-12-13-15-17-19(21)20(22)23-18-16-14-10-8-6-4-2;1-3(5)2-4(6)7/h19H,3-18H2,1-2H3;3H,2H2,1H3,(H,6,7).
What are the key properties of 3-bromobutanoic acid;octyl 2-bromododecanoate?
3-bromobutanoic acid;octyl 2-bromododecanoate has a molecular weight of 558.44 g/mol, XLogP of 8.43, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobutanoic acid;octyl 2-bromododecanoate is sourced from PubChem (CID 146451298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).