2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol

C22H28O2 — CID 58803739

IUPAC2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol
SMILESC=CCC(c1cc(C)cc(CC)c1O)c1cc(C)cc(CC)c1O
InChIInChI=1S/C22H28O2/c1-6-9-18(19-12-14(4)10-16(7-2)21(19)23)20-13-15(5)11-17(8-3)22(20)24/h6,10-13,18,23-24H,1,7-9H2,2-5H3
InChIKeyWIJNZBITVIXXFM-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.55
Rot. Bonds6

About 2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol

2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol (PubChem CID 58803739) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol.

Molecular Properties

Compound Name2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol
PubChem CID58803739
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol
SMILESC=CCC(c1cc(C)cc(CC)c1O)c1cc(C)cc(CC)c1O
InChIInChI=1S/C22H28O2/c1-6-9-18(19-12-14(4)10-16(7-2)21(19)23)20-13-15(5)11-17(8-3)22(20)24/h6,10-13,18,23-24H,1,7-9H2,2-5H3
InChIKeyWIJNZBITVIXXFM-UHFFFAOYSA-N
XLogP5.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol?
The IUPAC name of 2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol (CID 58803739) is 2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol.
What is the SMILES notation for 2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol?
The canonical SMILES for 2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol is C=CCC(c1cc(C)cc(CC)c1O)c1cc(C)cc(CC)c1O.
What is the InChIKey of 2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol?
The InChIKey is WIJNZBITVIXXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-6-9-18(19-12-14(4)10-16(7-2)21(19)23)20-13-15(5)11-17(8-3)22(20)24/h6,10-13,18,23-24H,1,7-9H2,2-5H3.
What are the key properties of 2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol?
2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol has a molecular weight of 324.46 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)but-3-enyl]-4-methylphenol is sourced from PubChem (CID 58803739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).