2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid

C12H13BrO3 — CID 170498007

IUPAC2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(C=CCCBr)c1
InChIInChI=1S/C12H13BrO3/c13-6-2-1-3-10-7-9(8-12(15)16)4-5-11(10)14/h1,3-5,7,14H,2,6,8H2,(H,15,16)
InChIKeyWYTFSAJQONKBFD-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.82
Rot. Bonds5

About 2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid

2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid (PubChem CID 170498007) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid
PubChem CID170498007
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(C=CCCBr)c1
InChIInChI=1S/C12H13BrO3/c13-6-2-1-3-10-7-9(8-12(15)16)4-5-11(10)14/h1,3-5,7,14H,2,6,8H2,(H,15,16)
InChIKeyWYTFSAJQONKBFD-UHFFFAOYSA-N
XLogP2.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
CID 170497766
2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid
CID 170796708
2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
CID 170487423
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-[4-hydroxy-3-(2-oxoethyl)phenyl]acetic acid
CID 19857297
2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid
CID 70357174
2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
CID 145426208
2-(3-benzoyl-4-hydroxyphenyl)acetic acid
CID 91883998
4-(2-hydroxy-5-methylphenyl)but-3-enoic acid
CID 170483189
2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde
CID 170497308
5-(4-bromobut-1-enyl)furan-2-carboxylic acid
CID 170497075
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid (CID 170498007) is 2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid is O=C(O)Cc1ccc(O)c(C=CCCBr)c1.
What is the InChIKey of 2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid?
The InChIKey is WYTFSAJQONKBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-6-2-1-3-10-7-9(8-12(15)16)4-5-11(10)14/h1,3-5,7,14H,2,6,8H2,(H,15,16).
What are the key properties of 2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid?
2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid has a molecular weight of 285.14 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 170498007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).