2,2-dibromooctadecanoyl chloride

C18H33Br2ClO — CID 18469463

IUPAC2,2-dibromooctadecanoyl chloride
SMILESCCCCCCCCCCCCCCCCC(Br)(Br)C(=O)Cl
InChIInChI=1S/C18H33Br2ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17(21)22/h2-16H2,1H3
InChIKeyOXLLFAWCMLVSKF-UHFFFAOYSA-N
MW460.72 g/mol
LogP8.11
Rot. Bonds16

About 2,2-dibromooctadecanoyl chloride

2,2-dibromooctadecanoyl chloride (PubChem CID 18469463) has the molecular formula C18H33Br2ClO and a molecular weight of 460.72 g/mol. Its IUPAC name is 2,2-dibromooctadecanoyl chloride.

Molecular Properties

Compound Name2,2-dibromooctadecanoyl chloride
PubChem CID18469463
Molecular FormulaC18H33Br2ClO
Molecular Weight460.72 g/mol
Exact Mass458.06
IUPAC Name2,2-dibromooctadecanoyl chloride
SMILESCCCCCCCCCCCCCCCCC(Br)(Br)C(=O)Cl
InChIInChI=1S/C18H33Br2ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17(21)22/h2-16H2,1H3
InChIKeyOXLLFAWCMLVSKF-UHFFFAOYSA-N
XLogP8.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.72
LogP ≤ 58.11
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-bromo-2-butyloctanoyl chloride
CID 178066892
3,3-dibromodecan-2-one
CID 155730297
3,3-dibromododecan-2-one
CID 91588041
2,2-dimethyldodecanoyl chloride
CID 15656432
2,2-dibromo-N-phenylnonanamide
CID 59766487
2-bromo-2-chlorooctadecanoic acid
CID 154381060
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-bromo-2-pentyloctanoic acid
CID 178066867
chlorotin(3+);tris(2,2-dibutyloctadecanoate)
CID 173446918
decane;hypochlorous acid
CID 88775425
CID 150377989
CID 150377989
calcium 2,2-didodecylpropanedioate
CID 153423845

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromooctadecanoyl chloride?
The IUPAC name of 2,2-dibromooctadecanoyl chloride (CID 18469463) is 2,2-dibromooctadecanoyl chloride.
What is the SMILES notation for 2,2-dibromooctadecanoyl chloride?
The canonical SMILES for 2,2-dibromooctadecanoyl chloride is CCCCCCCCCCCCCCCCC(Br)(Br)C(=O)Cl.
What is the InChIKey of 2,2-dibromooctadecanoyl chloride?
The InChIKey is OXLLFAWCMLVSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33Br2ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17(21)22/h2-16H2,1H3.
What are the key properties of 2,2-dibromooctadecanoyl chloride?
2,2-dibromooctadecanoyl chloride has a molecular weight of 460.72 g/mol, XLogP of 8.11, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromooctadecanoyl chloride is sourced from PubChem (CID 18469463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).