4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene

C13H17BrO2 — CID 79112669

IUPAC4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene
SMILESC=CCCCOCc1cc(Br)ccc1OC
InChIInChI=1S/C13H17BrO2/c1-3-4-5-8-16-10-11-9-12(14)6-7-13(11)15-2/h3,6-7,9H,1,4-5,8,10H2,2H3
InChIKeyCKBOJIFJBIAICV-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.94
Rot. Bonds7

About 4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene

4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene (PubChem CID 79112669) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene
PubChem CID79112669
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene
SMILESC=CCCCOCc1cc(Br)ccc1OC
InChIInChI=1S/C13H17BrO2/c1-3-4-5-8-16-10-11-9-12(14)6-7-13(11)15-2/h3,6-7,9H,1,4-5,8,10H2,2H3
InChIKeyCKBOJIFJBIAICV-UHFFFAOYSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene?
The IUPAC name of 4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene (CID 79112669) is 4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene.
What is the SMILES notation for 4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene?
The canonical SMILES for 4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene is C=CCCCOCc1cc(Br)ccc1OC.
What is the InChIKey of 4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene?
The InChIKey is CKBOJIFJBIAICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-4-5-8-16-10-11-9-12(14)6-7-13(11)15-2/h3,6-7,9H,1,4-5,8,10H2,2H3.
What are the key properties of 4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene?
4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene has a molecular weight of 285.18 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene is sourced from PubChem (CID 79112669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).