bis(2,6-dimethylphenol);2-methylphenol;phenol

C35H40O5 — CID 67931850

IUPACbis(2,6-dimethylphenol);2-methylphenol;phenol
SMILESCc1cccc(C)c1O.Cc1cccc(C)c1O.Cc1ccccc1O.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C8H10O.C7H8O.2C6H6O/c2*1-6-4-3-5-7(2)8(6)9;1-6-4-2-3-5-7(6)8;2*7-6-4-2-1-3-5-6/h2*3-5,9H,1-2H3;2-5,8H,1H3;2*1-5,7H
InChIKeyZIBGEKDEDNBXCV-UHFFFAOYSA-N
MW540.70 g/mol
LogP8.50
Rot. Bonds

About bis(2,6-dimethylphenol);2-methylphenol;phenol

bis(2,6-dimethylphenol);2-methylphenol;phenol (PubChem CID 67931850) has the molecular formula C35H40O5 and a molecular weight of 540.70 g/mol. Its IUPAC name is bis(2,6-dimethylphenol);2-methylphenol;phenol.

Molecular Properties

Compound Namebis(2,6-dimethylphenol);2-methylphenol;phenol
PubChem CID67931850
Molecular FormulaC35H40O5
Molecular Weight540.70 g/mol
Exact Mass540.29
IUPAC Namebis(2,6-dimethylphenol);2-methylphenol;phenol
SMILESCc1cccc(C)c1O.Cc1cccc(C)c1O.Cc1ccccc1O.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C8H10O.C7H8O.2C6H6O/c2*1-6-4-3-5-7(2)8(6)9;1-6-4-2-3-5-7(6)8;2*7-6-4-2-1-3-5-6/h2*3-5,9H,1-2H3;2-5,8H,1H3;2*1-5,7H
InChIKeyZIBGEKDEDNBXCV-UHFFFAOYSA-N
XLogP8.50
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 58.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

phenol;1,2,4,5-tetramethylbenzene
CID 158089853
zinc 2-methylphenol
CID 10374903
ethane;2-methylphenol
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2-methylphenol;bis(4-methylphenol)
CID 160575641
2-methylbenzene-1,3-diol;phenol
CID 161016987
hydrazine;2-methylphenol
CID 174667823
3-methylbenzene-1,2-diol
CID 135381405
methanamine;2-methylphenol
CID 19359053
2,3-dimethylphenol;bis(2-methylphenol)
CID 67655814
cyclohexane;2-methylphenol
CID 70504255
benzene-1,2,3-triol;1,2-xylene
CID 175355365
methoxymethane;phenol
CID 18763564

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylphenol);2-methylphenol;phenol?
The IUPAC name of bis(2,6-dimethylphenol);2-methylphenol;phenol (CID 67931850) is bis(2,6-dimethylphenol);2-methylphenol;phenol.
What is the SMILES notation for bis(2,6-dimethylphenol);2-methylphenol;phenol?
The canonical SMILES for bis(2,6-dimethylphenol);2-methylphenol;phenol is Cc1cccc(C)c1O.Cc1cccc(C)c1O.Cc1ccccc1O.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of bis(2,6-dimethylphenol);2-methylphenol;phenol?
The InChIKey is ZIBGEKDEDNBXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10O.C7H8O.2C6H6O/c2*1-6-4-3-5-7(2)8(6)9;1-6-4-2-3-5-7(6)8;2*7-6-4-2-1-3-5-6/h2*3-5,9H,1-2H3;2-5,8H,1H3;2*1-5,7H.
What are the key properties of bis(2,6-dimethylphenol);2-methylphenol;phenol?
bis(2,6-dimethylphenol);2-methylphenol;phenol has a molecular weight of 540.70 g/mol, XLogP of 8.50, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenol);2-methylphenol;phenol is sourced from PubChem (CID 67931850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).