9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate

C20H30O6 — CID 12832656

IUPAC9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCOC(C)=O)=C(C)C1=O
InChIInChI=1S/C20H30O6/c1-14-16(18(23)20(25-4)19(24-3)17(14)22)12-10-8-6-5-7-9-11-13-26-15(2)21/h5-13H2,1-4H3
InChIKeyWUHKJISOVVTZBP-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.64
Rot. Bonds12

About 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate

9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate (PubChem CID 12832656) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate.

Molecular Properties

Compound Name9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate
PubChem CID12832656
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCOC(C)=O)=C(C)C1=O
InChIInChI=1S/C20H30O6/c1-14-16(18(23)20(25-4)19(24-3)17(14)22)12-10-8-6-5-7-9-11-13-26-15(2)21/h5-13H2,1-4H3
InChIKeyWUHKJISOVVTZBP-UHFFFAOYSA-N
XLogP3.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate?
The IUPAC name of 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate (CID 12832656) is 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate.
What is the SMILES notation for 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate?
The canonical SMILES for 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate is COC1=C(OC)C(=O)C(CCCCCCCCCOC(C)=O)=C(C)C1=O.
What is the InChIKey of 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate?
The InChIKey is WUHKJISOVVTZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-14-16(18(23)20(25-4)19(24-3)17(14)22)12-10-8-6-5-7-9-11-13-26-15(2)21/h5-13H2,1-4H3.
What are the key properties of 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate?
9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate has a molecular weight of 366.45 g/mol, XLogP of 3.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonyl acetate is sourced from PubChem (CID 12832656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).