2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol

C26H40O2 — CID 58987088

IUPAC2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol
SMILESCCCC(C1=C(C)C=C(O)C(C(C)(C)C)C1)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H40O2/c1-10-11-19(18-12-17(3)24(28)22(14-18)26(7,8)9)20-15-21(25(4,5)6)23(27)13-16(20)2/h12-14,19,21,27-28H,10-11,15H2,1-9H3
InChIKeyPLARMAWJNYXALQ-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.71
Rot. Bonds4

About 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol (PubChem CID 58987088) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol
PubChem CID58987088
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol
SMILESCCCC(C1=C(C)C=C(O)C(C(C)(C)C)C1)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H40O2/c1-10-11-19(18-12-17(3)24(28)22(14-18)26(7,8)9)20-15-21(25(4,5)6)23(27)13-16(20)2/h12-14,19,21,27-28H,10-11,15H2,1-9H3
InChIKeyPLARMAWJNYXALQ-UHFFFAOYSA-N
XLogP7.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol?
The IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol (CID 58987088) is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol is CCCC(C1=C(C)C=C(O)C(C(C)(C)C)C1)c1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol?
The InChIKey is PLARMAWJNYXALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-10-11-19(18-12-17(3)24(28)22(14-18)26(7,8)9)20-15-21(25(4,5)6)23(27)13-16(20)2/h12-14,19,21,27-28H,10-11,15H2,1-9H3.
What are the key properties of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol?
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol has a molecular weight of 384.60 g/mol, XLogP of 7.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylcyclohexa-1,3-dien-1-yl)butyl]-6-methylphenol is sourced from PubChem (CID 58987088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).