2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol

C21H30O — CID 154201580

IUPAC2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol
SMILESCC(C)(C)C1=C(O)C(C)(C(C)(C)C)CC(c2ccccc2)=C1
InChIInChI=1S/C21H30O/c1-19(2,3)17-13-16(15-11-9-8-10-12-15)14-21(7,18(17)22)20(4,5)6/h8-13,22H,14H2,1-7H3
InChIKeyXKJJMHGNHSIMAO-UHFFFAOYSA-N
MW298.47 g/mol
LogP6.38
Rot. Bonds1

About 2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol

2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol (PubChem CID 154201580) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol
PubChem CID154201580
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol
SMILESCC(C)(C)C1=C(O)C(C)(C(C)(C)C)CC(c2ccccc2)=C1
InChIInChI=1S/C21H30O/c1-19(2,3)17-13-16(15-11-9-8-10-12-15)14-21(7,18(17)22)20(4,5)6/h8-13,22H,14H2,1-7H3
InChIKeyXKJJMHGNHSIMAO-UHFFFAOYSA-N
XLogP6.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol (CID 154201580) is 2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol is CC(C)(C)C1=C(O)C(C)(C(C)(C)C)CC(c2ccccc2)=C1.
What is the InChIKey of 2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol?
The InChIKey is XKJJMHGNHSIMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O/c1-19(2,3)17-13-16(15-11-9-8-10-12-15)14-21(7,18(17)22)20(4,5)6/h8-13,22H,14H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol?
2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol has a molecular weight of 298.47 g/mol, XLogP of 6.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-6-methyl-4-phenylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 154201580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).