2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

C24H30O4 — CID 22899867

IUPAC2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(OC)C1=O
InChIInChI=1S/C24H30O4/c1-23(2,3)17-11-15(12-18(21(17)25)24(4,5)6)9-10-16-13-19(27-7)22(26)20(14-16)28-8/h9-14H,1-8H3
InChIKeyUAHLUJQEVFYFLX-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.01
Rot. Bonds3

About 2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 22899867) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID22899867
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(OC)C1=O
InChIInChI=1S/C24H30O4/c1-23(2,3)17-11-15(12-18(21(17)25)24(4,5)6)9-10-16-13-19(27-7)22(26)20(14-16)28-8/h9-14H,1-8H3
InChIKeyUAHLUJQEVFYFLX-UHFFFAOYSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 22899867) is 2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one is COC1=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(OC)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is UAHLUJQEVFYFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-23(2,3)17-11-15(12-18(21(17)25)24(4,5)6)9-10-16-13-19(27-7)22(26)20(14-16)28-8/h9-14H,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 382.50 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 22899867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).