(6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one

C18H20O4 — CID 135081828

IUPAC(6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1=C/C(=C2/C=C(OC)C(C)=C(C)C2=O)C(=O)C(C)=C1C
InChIInChI=1S/C18H20O4/c1-9-11(3)17(19)13(7-15(9)21-5)14-8-16(22-6)10(2)12(4)18(14)20/h7-8H,1-6H3/b14-13+
InChIKeyZJFMALZTOCWPNQ-BUHFOSPRSA-N
MW300.35 g/mol
LogP3.18
Rot. Bonds2

About (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one

(6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 135081828) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one
PubChem CID135081828
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1=C/C(=C2/C=C(OC)C(C)=C(C)C2=O)C(=O)C(C)=C1C
InChIInChI=1S/C18H20O4/c1-9-11(3)17(19)13(7-15(9)21-5)14-8-16(22-6)10(2)12(4)18(14)20/h7-8H,1-6H3/b14-13+
InChIKeyZJFMALZTOCWPNQ-BUHFOSPRSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one (CID 135081828) is (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one is COC1=C/C(=C2/C=C(OC)C(C)=C(C)C2=O)C(=O)C(C)=C1C.
What is the InChIKey of (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is ZJFMALZTOCWPNQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H20O4/c1-9-11(3)17(19)13(7-15(9)21-5)14-8-16(22-6)10(2)12(4)18(14)20/h7-8H,1-6H3/b14-13+.
What are the key properties of (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one?
(6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 300.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135081828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).