2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one

C16H26O — CID 596132

IUPAC2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C16H26O/c1-14(2,3)11-9-16(7,8)10-12(13(11)17)15(4,5)6/h9-10H,1-8H3
InChIKeyUBFMLYNCDOOCMI-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.54
Rot. Bonds

About 2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 596132) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one
PubChem CID596132
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C16H26O/c1-14(2,3)11-9-16(7,8)10-12(13(11)17)15(4,5)6/h9-10H,1-8H3
InChIKeyUBFMLYNCDOOCMI-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one (CID 596132) is 2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one is CC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is UBFMLYNCDOOCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-14(2,3)11-9-16(7,8)10-12(13(11)17)15(4,5)6/h9-10H,1-8H3.
What are the key properties of 2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 234.38 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4,4-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 596132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).