octyl 2-bromododecanoate

C20H39BrO2 — CID 146451299

IUPACoctyl 2-bromododecanoate
SMILESCCCCCCCCCCC(Br)C(=O)OCCCCCCCC
InChIInChI=1S/C20H39BrO2/c1-3-5-7-9-11-12-13-15-17-19(21)20(22)23-18-16-14-10-8-6-4-2/h19H,3-18H2,1-2H3
InChIKeyAEISURVMHOMCKG-UHFFFAOYSA-N
MW391.43 g/mol
LogP7.18
Rot. Bonds17

About octyl 2-bromododecanoate

octyl 2-bromododecanoate (PubChem CID 146451299) has the molecular formula C20H39BrO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is octyl 2-bromododecanoate.

Molecular Properties

Compound Nameoctyl 2-bromododecanoate
PubChem CID146451299
Molecular FormulaC20H39BrO2
Molecular Weight391.43 g/mol
Exact Mass390.21
IUPAC Nameoctyl 2-bromododecanoate
SMILESCCCCCCCCCCC(Br)C(=O)OCCCCCCCC
InChIInChI=1S/C20H39BrO2/c1-3-5-7-9-11-12-13-15-17-19(21)20(22)23-18-16-14-10-8-6-4-2/h19H,3-18H2,1-2H3
InChIKeyAEISURVMHOMCKG-UHFFFAOYSA-N
XLogP7.18
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 ≤ 57.18
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

3-bromobutanoic acid;octyl 2-bromododecanoate
CID 146451298
dodecyl 2-bromo-5-pentanoyloxypentanoate
CID 146451302
heptyl 2-bromobutanoate
CID 527510
methyl (2S)-2-bromotetradecanoate
CID 95858647
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
diicosyl 2-icosylpropanedioate
CID 139968248
octacosyl 2-hydroxyoctadecanoate
CID 152554946
tridecyl 2-hexadecylicosanoate
CID 159510432
octadecyl 2-hydroxydocosanoate
CID 22753830
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of octyl 2-bromododecanoate?
The IUPAC name of octyl 2-bromododecanoate (CID 146451299) is octyl 2-bromododecanoate.
What is the SMILES notation for octyl 2-bromododecanoate?
The canonical SMILES for octyl 2-bromododecanoate is CCCCCCCCCCC(Br)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-bromododecanoate?
The InChIKey is AEISURVMHOMCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39BrO2/c1-3-5-7-9-11-12-13-15-17-19(21)20(22)23-18-16-14-10-8-6-4-2/h19H,3-18H2,1-2H3.
What are the key properties of octyl 2-bromododecanoate?
octyl 2-bromododecanoate has a molecular weight of 391.43 g/mol, XLogP of 7.18, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-bromododecanoate is sourced from PubChem (CID 146451299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).