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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3,5-dimethylphenyl)propan-2-yl]phenol
CID 174786384
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
4-tert-butylphenol;cobalt
CID 174380967
bis(4-tert-butylphenol);zirconium
CID 87864994
4-tert-butylphenol;titanium
CID 20801499
4-tert-butylphenol;nickel
CID 162056786
2-[3-(2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-ol
CID 59095256
tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
CID 165052129
4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 58381771
4-[(3,5-ditert-butylanilino)methyl]phenol
CID 175424672
3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 70461852
4-methylphenol
CID 70549076

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).