2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol

C27H40O2 — CID 3293989

IUPAC2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
SMILESCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCC)c2O)c1O
InChIInChI=1S/C27H40O2/c1-5-7-9-11-13-22-15-20(3)17-24(26(22)28)19-25-18-21(4)16-23(27(25)29)14-12-10-8-6-2/h15-18,28-29H,5-14,19H2,1-4H3
InChIKeyVZOXADOHEZVWMD-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.55
Rot. Bonds12

About 2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol

2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol (PubChem CID 3293989) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
PubChem CID3293989
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
SMILESCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCC)c2O)c1O
InChIInChI=1S/C27H40O2/c1-5-7-9-11-13-22-15-20(3)17-24(26(22)28)19-25-18-21(4)16-23(27(25)29)14-12-10-8-6-2/h15-18,28-29H,5-14,19H2,1-4H3
InChIKeyVZOXADOHEZVWMD-UHFFFAOYSA-N
XLogP7.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.55
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 2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol?
The IUPAC name of 2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol (CID 3293989) is 2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol.
What is the SMILES notation for 2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol?
The canonical SMILES for 2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol is CCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCC)c2O)c1O.
What is the InChIKey of 2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol?
The InChIKey is VZOXADOHEZVWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-5-7-9-11-13-22-15-20(3)17-24(26(22)28)19-25-18-21(4)16-23(27(25)29)14-12-10-8-6-2/h15-18,28-29H,5-14,19H2,1-4H3.
What are the key properties of 2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol?
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol has a molecular weight of 396.62 g/mol, XLogP of 7.55, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol is sourced from PubChem (CID 3293989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).