2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one

C30H46O2 — CID 14892290

IUPAC2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(C)(C2(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C30H46O2/c1-25(2,3)19-15-29(13,16-20(23(19)31)26(4,5)6)30(14)17-21(27(7,8)9)24(32)22(18-30)28(10,11)12/h15-18H,1-14H3
InChIKeyRJBKIUZUUPHYNP-UHFFFAOYSA-N
MW438.70 g/mol
LogP8.05
Rot. Bonds1

About 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 14892290) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one
PubChem CID14892290
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(C)(C2(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C30H46O2/c1-25(2,3)19-15-29(13,16-20(23(19)31)26(4,5)6)30(14)17-21(27(7,8)9)24(32)22(18-30)28(10,11)12/h15-18H,1-14H3
InChIKeyRJBKIUZUUPHYNP-UHFFFAOYSA-N
XLogP8.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one (CID 14892290) is 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(C)(C2(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is RJBKIUZUUPHYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-25(2,3)19-15-29(13,16-20(23(19)31)26(4,5)6)30(14)17-21(27(7,8)9)24(32)22(18-30)28(10,11)12/h15-18H,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 438.70 g/mol, XLogP of 8.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14892290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).