2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol

C17H25BrO3 — CID 636887

IUPAC2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol
SMILESCOc1cc(Br)c(O)cc1C/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C17H25BrO3/c1-12(6-5-9-17(2,3)20)7-8-13-10-15(19)14(18)11-16(13)21-4/h7,10-11,19-20H,5-6,8-9H2,1-4H3/b12-7+
InChIKeyQCFKZMGTHRZKCF-KPKJPENVSA-N
MW357.29 g/mol
LogP4.59
Rot. Bonds7

About 2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol

2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol (PubChem CID 636887) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol
PubChem CID636887
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Name2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol
SMILESCOc1cc(Br)c(O)cc1C/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C17H25BrO3/c1-12(6-5-9-17(2,3)20)7-8-13-10-15(19)14(18)11-16(13)21-4/h7,10-11,19-20H,5-6,8-9H2,1-4H3/b12-7+
InChIKeyQCFKZMGTHRZKCF-KPKJPENVSA-N
XLogP4.59
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol?
The IUPAC name of 2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol (CID 636887) is 2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol.
What is the SMILES notation for 2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol?
The canonical SMILES for 2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol is COc1cc(Br)c(O)cc1C/C=C(\C)CCCC(C)(C)O.
What is the InChIKey of 2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol?
The InChIKey is QCFKZMGTHRZKCF-KPKJPENVSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-12(6-5-9-17(2,3)20)7-8-13-10-15(19)14(18)11-16(13)21-4/h7,10-11,19-20H,5-6,8-9H2,1-4H3/b12-7+.
What are the key properties of 2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol?
2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol has a molecular weight of 357.29 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-methoxyphenol is sourced from PubChem (CID 636887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).