(6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one

C25H34O3 — CID 13068643

IUPAC(6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one
SMILESCOC1=C/C(=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C=C1C(C)(C)C
InChIInChI=1S/C25H34O3/c1-23(2,3)15-11-17(22(27)19(12-15)25(7,8)9)16-13-21(28-10)18(14-20(16)26)24(4,5)6/h11-14H,1-10H3/b17-16+
InChIKeyIKXAXRRPVXTUAM-WUKNDPDISA-N
MW382.54 g/mol
LogP5.90
Rot. Bonds1

About (6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one

(6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one (PubChem CID 13068643) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one
PubChem CID13068643
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one
SMILESCOC1=C/C(=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C=C1C(C)(C)C
InChIInChI=1S/C25H34O3/c1-23(2,3)15-11-17(22(27)19(12-15)25(7,8)9)16-13-21(28-10)18(14-20(16)26)24(4,5)6/h11-14H,1-10H3/b17-16+
InChIKeyIKXAXRRPVXTUAM-WUKNDPDISA-N
XLogP5.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one (CID 13068643) is (6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one is COC1=C/C(=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C=C1C(C)(C)C.
What is the InChIKey of (6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one?
The InChIKey is IKXAXRRPVXTUAM-WUKNDPDISA-N. The full InChI is InChI=1S/C25H34O3/c1-23(2,3)15-11-17(22(27)19(12-15)25(7,8)9)16-13-21(28-10)18(14-20(16)26)24(4,5)6/h11-14H,1-10H3/b17-16+.
What are the key properties of (6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one?
(6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one has a molecular weight of 382.54 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,4-ditert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 13068643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).