2-bromo-2-chlorooctadecanoic acid

C18H34BrClO2 — CID 154381060

IUPAC2-bromo-2-chlorooctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(Cl)(Br)C(=O)O
InChIInChI=1S/C18H34BrClO2/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,(H,21,22)
InChIKeyBGBNKCDDXPSJSU-UHFFFAOYSA-N
MW397.83 g/mol
LogP7.27
Rot. Bonds16

About 2-bromo-2-chlorooctadecanoic acid

2-bromo-2-chlorooctadecanoic acid (PubChem CID 154381060) has the molecular formula C18H34BrClO2 and a molecular weight of 397.83 g/mol. Its IUPAC name is 2-bromo-2-chlorooctadecanoic acid.

Molecular Properties

Compound Name2-bromo-2-chlorooctadecanoic acid
PubChem CID154381060
Molecular FormulaC18H34BrClO2
Molecular Weight397.83 g/mol
Exact Mass396.14
IUPAC Name2-bromo-2-chlorooctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(Cl)(Br)C(=O)O
InChIInChI=1S/C18H34BrClO2/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,(H,21,22)
InChIKeyBGBNKCDDXPSJSU-UHFFFAOYSA-N
XLogP7.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chlorooctadecanoic acid?
The IUPAC name of 2-bromo-2-chlorooctadecanoic acid (CID 154381060) is 2-bromo-2-chlorooctadecanoic acid.
What is the SMILES notation for 2-bromo-2-chlorooctadecanoic acid?
The canonical SMILES for 2-bromo-2-chlorooctadecanoic acid is CCCCCCCCCCCCCCCCC(Cl)(Br)C(=O)O.
What is the InChIKey of 2-bromo-2-chlorooctadecanoic acid?
The InChIKey is BGBNKCDDXPSJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34BrClO2/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,(H,21,22).
What are the key properties of 2-bromo-2-chlorooctadecanoic acid?
2-bromo-2-chlorooctadecanoic acid has a molecular weight of 397.83 g/mol, XLogP of 7.27, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chlorooctadecanoic acid is sourced from PubChem (CID 154381060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).