2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid

C16H23BrO4 — CID 107263651

IUPAC2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid
SMILESCCCCOCC(O)CC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C16H23BrO4/c1-2-3-8-21-11-14(18)10-13(16(19)20)9-12-6-4-5-7-15(12)17/h4-7,13-14,18H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyKWEGUCGNOGAVIR-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.26
Rot. Bonds10

About 2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid

2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid (PubChem CID 107263651) has the molecular formula C16H23BrO4 and a molecular weight of 359.26 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid
PubChem CID107263651
Molecular FormulaC16H23BrO4
Molecular Weight359.26 g/mol
Exact Mass358.08
IUPAC Name2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid
SMILESCCCCOCC(O)CC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C16H23BrO4/c1-2-3-8-21-11-14(18)10-13(16(19)20)9-12-6-4-5-7-15(12)17/h4-7,13-14,18H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyKWEGUCGNOGAVIR-UHFFFAOYSA-N
XLogP3.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.26
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

2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
2-[(2-bromophenyl)methyl]-4-methylhexanoic acid
CID 63401905
2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484392
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid
CID 79418787
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
5-butoxy-2-tert-butyl-4-hydroxypentanoic acid
CID 107263672
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
(2R)-1-(2-bromophenyl)pentan-2-ol
CID 93312348
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid (CID 107263651) is 2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid is CCCCOCC(O)CC(Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid?
The InChIKey is KWEGUCGNOGAVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO4/c1-2-3-8-21-11-14(18)10-13(16(19)20)9-12-6-4-5-7-15(12)17/h4-7,13-14,18H,2-3,8-11H2,1H3,(H,19,20).
What are the key properties of 2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid?
2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid has a molecular weight of 359.26 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid is sourced from PubChem (CID 107263651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).