6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one

C22H30O2 — CID 175429829

IUPAC6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one
SMILESCC1=CC(=C2C=CC(=O)C(C(C)(C)C)=C2)CC(C)(C(C)(C)C)C1=O
InChIInChI=1S/C22H30O2/c1-14-11-16(13-22(8,19(14)24)21(5,6)7)15-9-10-18(23)17(12-15)20(2,3)4/h9-12H,13H2,1-8H3
InChIKeyANEFNLYYZFISHM-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.37
Rot. Bonds

About 6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one

6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one (PubChem CID 175429829) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one
PubChem CID175429829
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one
SMILESCC1=CC(=C2C=CC(=O)C(C(C)(C)C)=C2)CC(C)(C(C)(C)C)C1=O
InChIInChI=1S/C22H30O2/c1-14-11-16(13-22(8,19(14)24)21(5,6)7)15-9-10-18(23)17(12-15)20(2,3)4/h9-12H,13H2,1-8H3
InChIKeyANEFNLYYZFISHM-UHFFFAOYSA-N
XLogP5.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of 6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one (CID 175429829) is 6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one is CC1=CC(=C2C=CC(=O)C(C(C)(C)C)=C2)CC(C)(C(C)(C)C)C1=O.
What is the InChIKey of 6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one?
The InChIKey is ANEFNLYYZFISHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-14-11-16(13-22(8,19(14)24)21(5,6)7)15-9-10-18(23)17(12-15)20(2,3)4/h9-12H,13H2,1-8H3.
What are the key properties of 6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one?
6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one has a molecular weight of 326.48 g/mol, XLogP of 5.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 175429829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).