2,3-ditert-butyl-4-heptylphenol

C21H36O — CID 141294760

IUPAC2,3-ditert-butyl-4-heptylphenol
SMILESCCCCCCCc1ccc(O)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C21H36O/c1-8-9-10-11-12-13-16-14-15-17(22)19(21(5,6)7)18(16)20(2,3)4/h14-15,22H,8-13H2,1-7H3
InChIKeyHEKWYMGREMFHBD-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.50
Rot. Bonds6

About 2,3-ditert-butyl-4-heptylphenol

2,3-ditert-butyl-4-heptylphenol (PubChem CID 141294760) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 2,3-ditert-butyl-4-heptylphenol.

Molecular Properties

Compound Name2,3-ditert-butyl-4-heptylphenol
PubChem CID141294760
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name2,3-ditert-butyl-4-heptylphenol
SMILESCCCCCCCc1ccc(O)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C21H36O/c1-8-9-10-11-12-13-16-14-15-17(22)19(21(5,6)7)18(16)20(2,3)4/h14-15,22H,8-13H2,1-7H3
InChIKeyHEKWYMGREMFHBD-UHFFFAOYSA-N
XLogP6.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-3-nonylphenol
CID 150872346
2,3-ditert-butyl-4-ethylphenol
CID 18994457
2,3-ditert-butyl-6-octylphenol
CID 101292747
3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol
CID 66866753
3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866633
4,5-didecylbenzene-1,2-diol
CID 15667809
3,4-diheptyl-2-hexylphenol
CID 66866250
4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol
CID 66866156
4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866749
2,3-difluoro-4-hexylphenol
CID 19910978
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4-heptylphenol?
The IUPAC name of 2,3-ditert-butyl-4-heptylphenol (CID 141294760) is 2,3-ditert-butyl-4-heptylphenol.
What is the SMILES notation for 2,3-ditert-butyl-4-heptylphenol?
The canonical SMILES for 2,3-ditert-butyl-4-heptylphenol is CCCCCCCc1ccc(O)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-4-heptylphenol?
The InChIKey is HEKWYMGREMFHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-8-9-10-11-12-13-16-14-15-17(22)19(21(5,6)7)18(16)20(2,3)4/h14-15,22H,8-13H2,1-7H3.
What are the key properties of 2,3-ditert-butyl-4-heptylphenol?
2,3-ditert-butyl-4-heptylphenol has a molecular weight of 304.52 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4-heptylphenol is sourced from PubChem (CID 141294760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).