2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol

C27H38O2 — CID 172722860

IUPAC2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol
SMILESC=CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C27H38O2/c1-10-11-12-19(20-15-22(26(4,5)6)24(28)13-17(20)2)21-16-23(27(7,8)9)25(29)14-18(21)3/h10,13-16,19,28-29H,1,11-12H2,2-9H3
InChIKeyGTDJBMZKXUBVSK-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.41
Rot. Bonds5

About 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol (PubChem CID 172722860) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol
PubChem CID172722860
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol
SMILESC=CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C27H38O2/c1-10-11-12-19(20-15-22(26(4,5)6)24(28)13-17(20)2)21-16-23(27(7,8)9)25(29)14-18(21)3/h10,13-16,19,28-29H,1,11-12H2,2-9H3
InChIKeyGTDJBMZKXUBVSK-UHFFFAOYSA-N
XLogP7.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.41
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-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol?
The IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol (CID 172722860) is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol is C=CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol?
The InChIKey is GTDJBMZKXUBVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2/c1-10-11-12-19(20-15-22(26(4,5)6)24(28)13-17(20)2)21-16-23(27(7,8)9)25(29)14-18(21)3/h10,13-16,19,28-29H,1,11-12H2,2-9H3.
What are the key properties of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol?
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol has a molecular weight of 394.60 g/mol, XLogP of 7.41, 5 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-methylphenyl)pent-4-enyl]-5-methylphenol is sourced from PubChem (CID 172722860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).