benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene

C21H30O2 — CID 174888195

IUPACbenzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Oc1ccc(O)cc1
InChIInChI=1S/C15H24.C6H6O2/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;7-5-1-2-6(8)4-3-5/h8-10H,1-7H3;1-4,7-8H
InChIKeyMCDBEGRVMBGEKL-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.69
Rot. Bonds

About benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene

benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene (PubChem CID 174888195) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene.

Molecular Properties

Compound Namebenzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
PubChem CID174888195
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Namebenzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Oc1ccc(O)cc1
InChIInChI=1S/C15H24.C6H6O2/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;7-5-1-2-6(8)4-3-5/h8-10H,1-7H3;1-4,7-8H
InChIKeyMCDBEGRVMBGEKL-UHFFFAOYSA-N
XLogP5.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene?
The IUPAC name of benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene (CID 174888195) is benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene.
What is the SMILES notation for benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene?
The canonical SMILES for benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene is Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene?
The InChIKey is MCDBEGRVMBGEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C6H6O2/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;7-5-1-2-6(8)4-3-5/h8-10H,1-7H3;1-4,7-8H.
What are the key properties of benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene?
benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene has a molecular weight of 314.47 g/mol, XLogP of 5.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene is sourced from PubChem (CID 174888195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).