11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate

C22H34O6 — CID 12832653

IUPAC11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCCOC(C)=O)=C(C)C1=O
InChIInChI=1S/C22H34O6/c1-16-18(20(25)22(27-4)21(26-3)19(16)24)14-12-10-8-6-5-7-9-11-13-15-28-17(2)23/h5-15H2,1-4H3
InChIKeyXBEOUEGMKQHDGX-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.42
Rot. Bonds14

About 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate

11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate (PubChem CID 12832653) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate.

Molecular Properties

Compound Name11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate
PubChem CID12832653
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCCOC(C)=O)=C(C)C1=O
InChIInChI=1S/C22H34O6/c1-16-18(20(25)22(27-4)21(26-3)19(16)24)14-12-10-8-6-5-7-9-11-13-15-28-17(2)23/h5-15H2,1-4H3
InChIKeyXBEOUEGMKQHDGX-UHFFFAOYSA-N
XLogP4.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.42
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'}

Analyze 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate?
The IUPAC name of 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate (CID 12832653) is 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate.
What is the SMILES notation for 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate?
The canonical SMILES for 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate is COC1=C(OC)C(=O)C(CCCCCCCCCCCOC(C)=O)=C(C)C1=O.
What is the InChIKey of 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate?
The InChIKey is XBEOUEGMKQHDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-16-18(20(25)22(27-4)21(26-3)19(16)24)14-12-10-8-6-5-7-9-11-13-15-28-17(2)23/h5-15H2,1-4H3.
What are the key properties of 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate?
11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate has a molecular weight of 394.51 g/mol, XLogP of 4.42, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate is sourced from PubChem (CID 12832653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).