12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate

C23H36O6 — CID 12881465

IUPAC12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCCCOC(C)=O)=C(C)C1=O
InChIInChI=1S/C23H36O6/c1-17-19(21(26)23(28-4)22(27-3)20(17)25)15-13-11-9-7-5-6-8-10-12-14-16-29-18(2)24/h5-16H2,1-4H3
InChIKeyOYPKBMPPEBAPGW-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.81
Rot. Bonds15

About 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate

12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate (PubChem CID 12881465) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate.

Molecular Properties

Compound Name12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate
PubChem CID12881465
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCCCOC(C)=O)=C(C)C1=O
InChIInChI=1S/C23H36O6/c1-17-19(21(26)23(28-4)22(27-3)20(17)25)15-13-11-9-7-5-6-8-10-12-14-16-29-18(2)24/h5-16H2,1-4H3
InChIKeyOYPKBMPPEBAPGW-UHFFFAOYSA-N
XLogP4.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.81
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 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate?
The IUPAC name of 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate (CID 12881465) is 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate.
What is the SMILES notation for 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate?
The canonical SMILES for 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate is COC1=C(OC)C(=O)C(CCCCCCCCCCCCOC(C)=O)=C(C)C1=O.
What is the InChIKey of 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate?
The InChIKey is OYPKBMPPEBAPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-17-19(21(26)23(28-4)22(27-3)20(17)25)15-13-11-9-7-5-6-8-10-12-14-16-29-18(2)24/h5-16H2,1-4H3.
What are the key properties of 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate?
12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate has a molecular weight of 408.54 g/mol, XLogP of 4.81, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodecyl acetate is sourced from PubChem (CID 12881465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).