2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol

C21H32O — CID 175561036

IUPAC2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol
SMILESCCCC(C)C#Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O/c1-9-10-15(2)11-12-16-13-17(20(3,4)5)19(22)18(14-16)21(6,7)8/h13-15,22H,9-10H2,1-8H3
InChIKeyRJNBDVXNBJIKOV-UHFFFAOYSA-N
MW300.49 g/mol
LogP5.77
Rot. Bonds2

About 2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol

2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol (PubChem CID 175561036) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol
PubChem CID175561036
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol
SMILESCCCC(C)C#Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O/c1-9-10-15(2)11-12-16-13-17(20(3,4)5)19(22)18(14-16)21(6,7)8/h13-15,22H,9-10H2,1-8H3
InChIKeyRJNBDVXNBJIKOV-UHFFFAOYSA-N
XLogP5.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol (CID 175561036) is 2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol is CCCC(C)C#Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol?
The InChIKey is RJNBDVXNBJIKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-9-10-15(2)11-12-16-13-17(20(3,4)5)19(22)18(14-16)21(6,7)8/h13-15,22H,9-10H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol?
2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol has a molecular weight of 300.49 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3-methylhex-1-ynyl)phenol is sourced from PubChem (CID 175561036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).