3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid

C11H11BrO3 — CID 118096632

IUPAC3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid
SMILESC=CC(C)c1cc(C(=O)O)cc(Br)c1O
InChIInChI=1S/C11H11BrO3/c1-3-6(2)8-4-7(11(14)15)5-9(12)10(8)13/h3-6,13H,1H2,2H3,(H,14,15)
InChIKeyCKHMOKGKYVLFBA-UHFFFAOYSA-N
MW271.11 g/mol
LogP3.14
Rot. Bonds3

About 3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid

3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid (PubChem CID 118096632) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid
PubChem CID118096632
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid
SMILESC=CC(C)c1cc(C(=O)O)cc(Br)c1O
InChIInChI=1S/C11H11BrO3/c1-3-6(2)8-4-7(11(14)15)5-9(12)10(8)13/h3-6,13H,1H2,2H3,(H,14,15)
InChIKeyCKHMOKGKYVLFBA-UHFFFAOYSA-N
XLogP3.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride
CID 171254818
3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
CID 171254800
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124
3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid
CID 171254794
methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
CID 163691960
1-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 81252335
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid
CID 171258148
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
3-bromo-4-ethenyl-5-(methylamino)benzoic acid
CID 169191138
2-(3-bromo-2-hydroxy-5-methylphenyl)propanoic acid
CID 83901747
4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid
CID 159385811

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid?
The IUPAC name of 3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid (CID 118096632) is 3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid.
What is the SMILES notation for 3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid?
The canonical SMILES for 3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid is C=CC(C)c1cc(C(=O)O)cc(Br)c1O.
What is the InChIKey of 3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid?
The InChIKey is CKHMOKGKYVLFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-3-6(2)8-4-7(11(14)15)5-9(12)10(8)13/h3-6,13H,1H2,2H3,(H,14,15).
What are the key properties of 3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid?
3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid has a molecular weight of 271.11 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid is sourced from PubChem (CID 118096632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).