4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol

C16H26O2 — CID 21199833

IUPAC4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(CCCCCO)c1O
InChIInChI=1S/C16H26O2/c1-12-10-14(16(2,3)4)11-13(15(12)18)8-6-5-7-9-17/h10-11,17-18H,5-9H2,1-4H3
InChIKeyWTKQQFXJTVOWKZ-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.70
Rot. Bonds5

About 4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol

4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol (PubChem CID 21199833) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol
PubChem CID21199833
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(CCCCCO)c1O
InChIInChI=1S/C16H26O2/c1-12-10-14(16(2,3)4)11-13(15(12)18)8-6-5-7-9-17/h10-11,17-18H,5-9H2,1-4H3
InChIKeyWTKQQFXJTVOWKZ-UHFFFAOYSA-N
XLogP3.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol?
The IUPAC name of 4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol (CID 21199833) is 4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol.
What is the SMILES notation for 4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol?
The canonical SMILES for 4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol is Cc1cc(C(C)(C)C)cc(CCCCCO)c1O.
What is the InChIKey of 4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol?
The InChIKey is WTKQQFXJTVOWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-12-10-14(16(2,3)4)11-13(15(12)18)8-6-5-7-9-17/h10-11,17-18H,5-9H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol?
4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol has a molecular weight of 250.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol is sourced from PubChem (CID 21199833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).