4-bromo-2-(6-hydroxyhexoxy)benzoic acid

C13H17BrO4 — CID 107702160

IUPAC4-bromo-2-(6-hydroxyhexoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1OCCCCCCO
InChIInChI=1S/C13H17BrO4/c14-10-5-6-11(13(16)17)12(9-10)18-8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8H2,(H,16,17)
InChIKeyWHLRWUUKARCKNC-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.08
Rot. Bonds8

About 4-bromo-2-(6-hydroxyhexoxy)benzoic acid

4-bromo-2-(6-hydroxyhexoxy)benzoic acid (PubChem CID 107702160) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-bromo-2-(6-hydroxyhexoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(6-hydroxyhexoxy)benzoic acid
PubChem CID107702160
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name4-bromo-2-(6-hydroxyhexoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1OCCCCCCO
InChIInChI=1S/C13H17BrO4/c14-10-5-6-11(13(16)17)12(9-10)18-8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8H2,(H,16,17)
InChIKeyWHLRWUUKARCKNC-UHFFFAOYSA-N
XLogP3.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
3-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid
CID 107702043
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
4-bromo-2-(fluoromethoxy)benzoic acid
CID 172802099
5-fluoro-2-(5-hydroxypentoxy)benzoic acid
CID 115297887
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-(5-bromo-2-methoxyphenoxy)pentan-1-ol
CID 155928755
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-octadecoxyterephthalic acid
CID 142668937
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(6-hydroxyhexoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(6-hydroxyhexoxy)benzoic acid (CID 107702160) is 4-bromo-2-(6-hydroxyhexoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(6-hydroxyhexoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(6-hydroxyhexoxy)benzoic acid is O=C(O)c1ccc(Br)cc1OCCCCCCO.
What is the InChIKey of 4-bromo-2-(6-hydroxyhexoxy)benzoic acid?
The InChIKey is WHLRWUUKARCKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c14-10-5-6-11(13(16)17)12(9-10)18-8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8H2,(H,16,17).
What are the key properties of 4-bromo-2-(6-hydroxyhexoxy)benzoic acid?
4-bromo-2-(6-hydroxyhexoxy)benzoic acid has a molecular weight of 317.18 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(6-hydroxyhexoxy)benzoic acid is sourced from PubChem (CID 107702160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).