2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol

C28H44O2 — CID 90358063

IUPAC2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol
SMILESCC(C)(C)C1=CC=C(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(C(C)(C)C)C1(O)O
InChIInChI=1S/C28H44O2/c1-24(2,3)18-13-14-19(21(17-18)25(4,5)6)20-15-16-22(26(7,8)9)28(29,30)23(20)27(10,11)12/h13-17,23,29-30H,1-12H3
InChIKeyLYIIACWIVLPAHN-UHFFFAOYSA-N
MW412.66 g/mol
LogP6.99
Rot. Bonds1

About 2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol

2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol (PubChem CID 90358063) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol
PubChem CID90358063
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol
SMILESCC(C)(C)C1=CC=C(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(C(C)(C)C)C1(O)O
InChIInChI=1S/C28H44O2/c1-24(2,3)18-13-14-19(21(17-18)25(4,5)6)20-15-16-22(26(7,8)9)28(29,30)23(20)27(10,11)12/h13-17,23,29-30H,1-12H3
InChIKeyLYIIACWIVLPAHN-UHFFFAOYSA-N
XLogP6.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol (CID 90358063) is 2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol is CC(C)(C)C1=CC=C(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(C(C)(C)C)C1(O)O.
What is the InChIKey of 2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol?
The InChIKey is LYIIACWIVLPAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-24(2,3)18-13-14-19(21(17-18)25(4,5)6)20-15-16-22(26(7,8)9)28(29,30)23(20)27(10,11)12/h13-17,23,29-30H,1-12H3.
What are the key properties of 2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol?
2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol has a molecular weight of 412.66 g/mol, XLogP of 6.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-5-(2,4-ditert-butylphenyl)cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 90358063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).