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

C22H28O4 — CID 13055005

IUPAC(6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C/C(=C2/C=C(OC)C(C(C)(C)C)=CC2=O)C(=O)C=C1C(C)(C)C
InChIInChI=1S/C22H28O4/c1-21(2,3)15-11-17(23)13(9-19(15)25-7)14-10-20(26-8)16(12-18(14)24)22(4,5)6/h9-12H,1-8H3/b14-13+
InChIKeyTVQFEFQHDCCXGP-BUHFOSPRSA-N
MW356.46 g/mol
LogP4.45
Rot. Bonds2

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

(6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one (PubChem CID 13055005) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one
PubChem CID13055005
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C/C(=C2/C=C(OC)C(C(C)(C)C)=CC2=O)C(=O)C=C1C(C)(C)C
InChIInChI=1S/C22H28O4/c1-21(2,3)15-11-17(23)13(9-19(15)25-7)14-10-20(26-8)16(12-18(14)24)22(4,5)6/h9-12H,1-8H3/b14-13+
InChIKeyTVQFEFQHDCCXGP-BUHFOSPRSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one (CID 13055005) is (6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one is COC1=C/C(=C2/C=C(OC)C(C(C)(C)C)=CC2=O)C(=O)C=C1C(C)(C)C.
What is the InChIKey of (6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is TVQFEFQHDCCXGP-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H28O4/c1-21(2,3)15-11-17(23)13(9-19(15)25-7)14-10-20(26-8)16(12-18(14)24)22(4,5)6/h9-12H,1-8H3/b14-13+.
What are the key properties of (6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one?
(6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one has a molecular weight of 356.46 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-tert-butyl-6-(4-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 13055005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).