2,6-ditert-butyl-4-methylphenol;furan-2,5-dione

C19H26O4 — CID 158428660

IUPAC2,6-ditert-butyl-4-methylphenol;furan-2,5-dione
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=C1C=CC(=O)O1
InChIInChI=1S/C15H24O.C4H2O3/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;5-3-1-2-4(6)7-3/h8-9,16H,1-7H3;1-2H
InChIKeyHBJLPFLHWXZXCD-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.92
Rot. Bonds

About 2,6-ditert-butyl-4-methylphenol;furan-2,5-dione

2,6-ditert-butyl-4-methylphenol;furan-2,5-dione (PubChem CID 158428660) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methylphenol;furan-2,5-dione.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methylphenol;furan-2,5-dione
PubChem CID158428660
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2,6-ditert-butyl-4-methylphenol;furan-2,5-dione
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=C1C=CC(=O)O1
InChIInChI=1S/C15H24O.C4H2O3/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;5-3-1-2-4(6)7-3/h8-9,16H,1-7H3;1-2H
InChIKeyHBJLPFLHWXZXCD-UHFFFAOYSA-N
XLogP3.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methylphenol;furan-2,5-dione?
The IUPAC name of 2,6-ditert-butyl-4-methylphenol;furan-2,5-dione (CID 158428660) is 2,6-ditert-butyl-4-methylphenol;furan-2,5-dione.
What is the SMILES notation for 2,6-ditert-butyl-4-methylphenol;furan-2,5-dione?
The canonical SMILES for 2,6-ditert-butyl-4-methylphenol;furan-2,5-dione is Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=C1C=CC(=O)O1.
What is the InChIKey of 2,6-ditert-butyl-4-methylphenol;furan-2,5-dione?
The InChIKey is HBJLPFLHWXZXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C4H2O3/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;5-3-1-2-4(6)7-3/h8-9,16H,1-7H3;1-2H.
What are the key properties of 2,6-ditert-butyl-4-methylphenol;furan-2,5-dione?
2,6-ditert-butyl-4-methylphenol;furan-2,5-dione has a molecular weight of 318.41 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methylphenol;furan-2,5-dione is sourced from PubChem (CID 158428660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).