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

C28H42O2 — CID 168842362

IUPAC2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(C(C)(C)C)C=C(C2=CC(C(C)(C)C)C=C(C(C)(C)C)C2=O)C1=O
InChIInChI=1S/C28H42O2/c1-25(2,3)17-13-19(23(29)21(15-17)27(7,8)9)20-14-18(26(4,5)6)16-22(24(20)30)28(10,11)12/h13-18H,1-12H3
InChIKeyYIZPSVJEFDTYPO-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.27
Rot. Bonds1

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

2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one (PubChem CID 168842362) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one
PubChem CID168842362
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(C(C)(C)C)C=C(C2=CC(C(C)(C)C)C=C(C(C)(C)C)C2=O)C1=O
InChIInChI=1S/C28H42O2/c1-25(2,3)17-13-19(23(29)21(15-17)27(7,8)9)20-14-18(26(4,5)6)16-22(24(20)30)28(10,11)12/h13-18H,1-12H3
InChIKeyYIZPSVJEFDTYPO-UHFFFAOYSA-N
XLogP7.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

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Semi-beta-carotenone
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Semi-alpha-carotenone
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3,5,5-trimethyl-4-[(1Z,3E,5E,7Z,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one (CID 168842362) is 2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(C(C)(C)C)C=C(C2=CC(C(C)(C)C)C=C(C(C)(C)C)C2=O)C1=O.
What is the InChIKey of 2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one?
The InChIKey is YIZPSVJEFDTYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2/c1-25(2,3)17-13-19(23(29)21(15-17)27(7,8)9)20-14-18(26(4,5)6)16-22(24(20)30)28(10,11)12/h13-18H,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one?
2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one has a molecular weight of 410.64 g/mol, XLogP of 7.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 168842362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).