bromo 2-iodooctanoate

C8H14BrIO2 — CID 174726044

IUPACbromo 2-iodooctanoate
SMILESCCCCCCC(I)C(=O)OBr
InChIInChI=1S/C8H14BrIO2/c1-2-3-4-5-6-7(10)8(11)12-9/h7H,2-6H2,1H3
InChIKeyIOGMNBINWSTXBC-UHFFFAOYSA-N
MW349.01 g/mol
LogP3.61
Rot. Bonds6

About bromo 2-iodooctanoate

bromo 2-iodooctanoate (PubChem CID 174726044) has the molecular formula C8H14BrIO2 and a molecular weight of 349.01 g/mol. Its IUPAC name is bromo 2-iodooctanoate.

Molecular Properties

Compound Namebromo 2-iodooctanoate
PubChem CID174726044
Molecular FormulaC8H14BrIO2
Molecular Weight349.01 g/mol
Exact Mass347.92
IUPAC Namebromo 2-iodooctanoate
SMILESCCCCCCC(I)C(=O)OBr
InChIInChI=1S/C8H14BrIO2/c1-2-3-4-5-6-7(10)8(11)12-9/h7H,2-6H2,1H3
InChIKeyIOGMNBINWSTXBC-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.01
LogP ≤ 53.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-iododecanoyl 2-iododecanoate
CID 171061308
2-iodododecanamide
CID 57350654
2-iodotetradecanoic acid
CID 536352
hexanoyl 2-iodoheptanoate
CID 174726046
sodium 2-iodododecanoate
CID 141360253
potassium 2-iodononanoate
CID 141360310
sodium 2-iodononanoate
CID 141360284
bis(1-iodoheptadecyl) carbonate
CID 165175402
1-iodoethyl 2-octyldecanoate
CID 130341553
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
CID 51059942
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of bromo 2-iodooctanoate?
The IUPAC name of bromo 2-iodooctanoate (CID 174726044) is bromo 2-iodooctanoate.
What is the SMILES notation for bromo 2-iodooctanoate?
The canonical SMILES for bromo 2-iodooctanoate is CCCCCCC(I)C(=O)OBr.
What is the InChIKey of bromo 2-iodooctanoate?
The InChIKey is IOGMNBINWSTXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrIO2/c1-2-3-4-5-6-7(10)8(11)12-9/h7H,2-6H2,1H3.
What are the key properties of bromo 2-iodooctanoate?
bromo 2-iodooctanoate has a molecular weight of 349.01 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2-iodooctanoate is sourced from PubChem (CID 174726044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).