3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde

C21H30O4 — CID 6455673

IUPAC3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde
SMILESC=O.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(O)c1O
InChIInChI=1S/C10H14O2.C10H14O.CH2O/c1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h4-6,11-12H,1-3H3;4-7,11H,1-3H3;1H2
InChIKeyFLUAWDBWXCDOOF-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.90
Rot. Bonds

About 3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde

3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde (PubChem CID 6455673) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde.

Molecular Properties

Compound Name3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde
PubChem CID6455673
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde
SMILESC=O.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(O)c1O
InChIInChI=1S/C10H14O2.C10H14O.CH2O/c1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h4-6,11-12H,1-3H3;4-7,11H,1-3H3;1H2
InChIKeyFLUAWDBWXCDOOF-UHFFFAOYSA-N
XLogP4.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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
2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
formaldehyde;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;phenol
CID 67560880
2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane
CID 158953363
2-tert-butyl-6-methylphenol
CID 16678
2-[2-(4-hydroxyphenyl)propan-2-yl]-6-methylphenol
CID 121304104
2-tert-butyl-6-methylphenol;methane
CID 159779150
2,6-ditert-butylphenol;2-methylpropanedioic acid
CID 158945163
CID 172777673
CID 172777673

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde?
The IUPAC name of 3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde (CID 6455673) is 3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde.
What is the SMILES notation for 3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde?
The canonical SMILES for 3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde is C=O.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(O)c1O.
What is the InChIKey of 3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde?
The InChIKey is FLUAWDBWXCDOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C10H14O.CH2O/c1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h4-6,11-12H,1-3H3;4-7,11H,1-3H3;1H2.
What are the key properties of 3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde?
3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde has a molecular weight of 346.47 g/mol, XLogP of 4.90, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde is sourced from PubChem (CID 6455673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).