2-bromo-2-butyloctanoyl chloride

C12H22BrClO — CID 178066892

IUPAC2-bromo-2-butyloctanoyl chloride
SMILESCCCCCCC(Br)(CCCC)C(=O)Cl
InChIInChI=1S/C12H22BrClO/c1-3-5-7-8-10-12(13,11(14)15)9-6-4-2/h3-10H2,1-2H3
InChIKeyBTIMMFUUVLLYNV-UHFFFAOYSA-N
MW297.66 g/mol
LogP5.05
Rot. Bonds9

About 2-bromo-2-butyloctanoyl chloride

2-bromo-2-butyloctanoyl chloride (PubChem CID 178066892) has the molecular formula C12H22BrClO and a molecular weight of 297.66 g/mol. Its IUPAC name is 2-bromo-2-butyloctanoyl chloride.

Molecular Properties

Compound Name2-bromo-2-butyloctanoyl chloride
PubChem CID178066892
Molecular FormulaC12H22BrClO
Molecular Weight297.66 g/mol
Exact Mass296.05
IUPAC Name2-bromo-2-butyloctanoyl chloride
SMILESCCCCCCC(Br)(CCCC)C(=O)Cl
InChIInChI=1S/C12H22BrClO/c1-3-5-7-8-10-12(13,11(14)15)9-6-4-2/h3-10H2,1-2H3
InChIKeyBTIMMFUUVLLYNV-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.66
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dibromooctadecanoyl chloride
CID 18469463
2-bromo-2-pentyloctanoic acid
CID 178066867
2,2-dimethyldodecanoyl chloride
CID 15656432
2-bromo-2-chlorooctadecanoic acid
CID 154381060
2-(2-aminoethyl)-2-bromohexadecanoic acid
CID 87421533
3,3-dibromododecan-2-one
CID 91588041
3,3-dibromodecan-2-one
CID 155730297
chlorotin(3+);tris(2,2-dibutyloctadecanoate)
CID 173446918
2,2-dichlorohexanoyl chloride
CID 20509297
decane;hypochlorous acid
CID 88775425
1,1,1-tribromononadecane
CID 118275809
1,1,1-tribromopentadecane
CID 118275781

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-butyloctanoyl chloride?
The IUPAC name of 2-bromo-2-butyloctanoyl chloride (CID 178066892) is 2-bromo-2-butyloctanoyl chloride.
What is the SMILES notation for 2-bromo-2-butyloctanoyl chloride?
The canonical SMILES for 2-bromo-2-butyloctanoyl chloride is CCCCCCC(Br)(CCCC)C(=O)Cl.
What is the InChIKey of 2-bromo-2-butyloctanoyl chloride?
The InChIKey is BTIMMFUUVLLYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrClO/c1-3-5-7-8-10-12(13,11(14)15)9-6-4-2/h3-10H2,1-2H3.
What are the key properties of 2-bromo-2-butyloctanoyl chloride?
2-bromo-2-butyloctanoyl chloride has a molecular weight of 297.66 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-butyloctanoyl chloride is sourced from PubChem (CID 178066892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).