2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol

C13H17BrO3 — CID 71541636

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol
SMILESC=CCC(CO)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H17BrO3/c1-4-5-9(8-15)10-6-12(16-2)13(17-3)7-11(10)14/h4,6-7,9,15H,1,5,8H2,2-3H3
InChIKeyAGOYAQSDQUTKPH-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.12
Rot. Bonds6

About 2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol

2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol (PubChem CID 71541636) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol
PubChem CID71541636
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol
SMILESC=CCC(CO)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H17BrO3/c1-4-5-9(8-15)10-6-12(16-2)13(17-3)7-11(10)14/h4,6-7,9,15H,1,5,8H2,2-3H3
InChIKeyAGOYAQSDQUTKPH-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-amine;hydrochloride
CID 171218390
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235118
1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol
CID 55134769
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol
CID 83943810
2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethylamino]ethanol
CID 61056542
1-(2,4,5-trimethoxyphenyl)but-3-enylhydrazine
CID 105289545
1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene
CID 63832973
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626
2-(2-bromo-4,5-dimethoxyphenyl)-2-(cyclohexylamino)ethanol
CID 61047473

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol (CID 71541636) is 2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol is C=CCC(CO)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol?
The InChIKey is AGOYAQSDQUTKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-5-9(8-15)10-6-12(16-2)13(17-3)7-11(10)14/h4,6-7,9,15H,1,5,8H2,2-3H3.
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol?
2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol has a molecular weight of 301.18 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)pent-4-en-1-ol is sourced from PubChem (CID 71541636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).