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

C22H34O6 — CID 70583333

IUPAC1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate
SMILESCCCCCCCCCCC(OC(C)=O)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C22H34O6/c1-6-7-8-9-10-11-12-13-14-17(28-16(3)23)18-15(2)19(24)21(26-4)22(27-5)20(18)25/h17H,6-14H2,1-5H3
InChIKeyARUIQABJMBTXHH-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.42
Rot. Bonds13

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

1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate (PubChem CID 70583333) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate
PubChem CID70583333
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate
SMILESCCCCCCCCCCC(OC(C)=O)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C22H34O6/c1-6-7-8-9-10-11-12-13-14-17(28-16(3)23)18-15(2)19(24)21(26-4)22(27-5)20(18)25/h17H,6-14H2,1-5H3
InChIKeyARUIQABJMBTXHH-UHFFFAOYSA-N
XLogP4.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate?
The IUPAC name of 1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate (CID 70583333) is 1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate?
The canonical SMILES for 1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate is CCCCCCCCCCC(OC(C)=O)C1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate?
The InChIKey is ARUIQABJMBTXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-6-7-8-9-10-11-12-13-14-17(28-16(3)23)18-15(2)19(24)21(26-4)22(27-5)20(18)25/h17H,6-14H2,1-5H3.
What are the key properties of 1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate?
1-(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, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate is sourced from PubChem (CID 70583333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).