4-(4-bromobut-1-enyl)-3-methoxybenzoic acid

C12H13BrO3 — CID 170498008

IUPAC4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C=CCCBr
InChIInChI=1S/C12H13BrO3/c1-16-11-8-10(12(14)15)6-5-9(11)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3,(H,14,15)
InChIKeyUGGXKVUFYBRQAM-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.19
Rot. Bonds5

About 4-(4-bromobut-1-enyl)-3-methoxybenzoic acid

4-(4-bromobut-1-enyl)-3-methoxybenzoic acid (PubChem CID 170498008) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 4-(4-bromobut-1-enyl)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
PubChem CID170498008
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C=CCCBr
InChIInChI=1S/C12H13BrO3/c1-16-11-8-10(12(14)15)6-5-9(11)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3,(H,14,15)
InChIKeyUGGXKVUFYBRQAM-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478901
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
CID 170497766
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
CID 170498122
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813
3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170498399
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-[(E)-4-bromobut-1-enyl]-2-(2-methoxyethoxy)benzene
CID 104663298
methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
CID 170800542
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
3-bromo-4-(3-bromoprop-1-enyl)benzoic acid
CID 169476518

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-enyl)-3-methoxybenzoic acid?
The IUPAC name of 4-(4-bromobut-1-enyl)-3-methoxybenzoic acid (CID 170498008) is 4-(4-bromobut-1-enyl)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(4-bromobut-1-enyl)-3-methoxybenzoic acid?
The canonical SMILES for 4-(4-bromobut-1-enyl)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1C=CCCBr.
What is the InChIKey of 4-(4-bromobut-1-enyl)-3-methoxybenzoic acid?
The InChIKey is UGGXKVUFYBRQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-16-11-8-10(12(14)15)6-5-9(11)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3,(H,14,15).
What are the key properties of 4-(4-bromobut-1-enyl)-3-methoxybenzoic acid?
4-(4-bromobut-1-enyl)-3-methoxybenzoic acid has a molecular weight of 285.14 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-enyl)-3-methoxybenzoic acid is sourced from PubChem (CID 170498008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).