[4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol

C13H17BrO3 — CID 170498292

IUPAC[4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol
SMILESCOc1cc(CO)cc(OC)c1C=CCCBr
InChIInChI=1S/C13H17BrO3/c1-16-12-7-10(9-15)8-13(17-2)11(12)5-3-4-6-14/h3,5,7-8,15H,4,6,9H2,1-2H3
InChIKeyYYSUGVVMEZOCJS-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.99
Rot. Bonds6

About [4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol

[4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol (PubChem CID 170498292) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is [4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol.

Molecular Properties

Compound Name[4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol
PubChem CID170498292
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name[4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol
SMILESCOc1cc(CO)cc(OC)c1C=CCCBr
InChIInChI=1S/C13H17BrO3/c1-16-12-7-10(9-15)8-13(17-2)11(12)5-3-4-6-14/h3,5,7-8,15H,4,6,9H2,1-2H3
InChIKeyYYSUGVVMEZOCJS-UHFFFAOYSA-N
XLogP2.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol?
The IUPAC name of [4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol (CID 170498292) is [4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol.
What is the SMILES notation for [4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol?
The canonical SMILES for [4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol is COc1cc(CO)cc(OC)c1C=CCCBr.
What is the InChIKey of [4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol?
The InChIKey is YYSUGVVMEZOCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-16-12-7-10(9-15)8-13(17-2)11(12)5-3-4-6-14/h3,5,7-8,15H,4,6,9H2,1-2H3.
What are the key properties of [4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol?
[4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol has a molecular weight of 301.18 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol is sourced from PubChem (CID 170498292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).