2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid

C11H13BrO4 — CID 134657241

IUPAC2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cccc(CCCBr)c1O
InChIInChI=1S/C11H13BrO4/c12-6-2-4-7-3-1-5-8(9(7)13)10(14)11(15)16/h1,3,5,10,13-14H,2,4,6H2,(H,15,16)
InChIKeyPSLYJIWXAUCULB-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.84
Rot. Bonds5

About 2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid

2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid (PubChem CID 134657241) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
PubChem CID134657241
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cccc(CCCBr)c1O
InChIInChI=1S/C11H13BrO4/c12-6-2-4-7-3-1-5-8(9(7)13)10(14)11(15)16/h1,3,5,10,13-14H,2,4,6H2,(H,15,16)
InChIKeyPSLYJIWXAUCULB-UHFFFAOYSA-N
XLogP1.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-bromopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656304
2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657497
2-[3-(3-bromopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656729
2-[2-(3-bromopropyl)-6-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118802729
2-[2-(bromomethyl)-6-(3-bromopropyl)phenyl]-2-hydroxyacetic acid
CID 134656280
2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 118814104
2-[2-(3-bromopropyl)-5-fluorophenyl]-2-hydroxyacetic acid
CID 118819646
2-[2-(3-bromopropyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 118831019
2-[2-chloro-3-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 119007903
2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid
CID 118819589
2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118808378
3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid (CID 134657241) is 2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1cccc(CCCBr)c1O.
What is the InChIKey of 2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The InChIKey is PSLYJIWXAUCULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c12-6-2-4-7-3-1-5-8(9(7)13)10(14)11(15)16/h1,3,5,10,13-14H,2,4,6H2,(H,15,16).
What are the key properties of 2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid has a molecular weight of 289.12 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).