methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate

C23H36O6 — CID 12824087

IUPACmethyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate
SMILESCOC(=O)CCCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C23H36O6/c1-17-18(21(26)23(29-4)22(28-3)20(17)25)15-13-11-9-7-5-6-8-10-12-14-16-19(24)27-2/h5-16H2,1-4H3
InChIKeyPFJMYMZXYXJQRS-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.81
Rot. Bonds15

About methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate

methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate (PubChem CID 12824087) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate.

Molecular Properties

Compound Namemethyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate
PubChem CID12824087
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Namemethyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate
SMILESCOC(=O)CCCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C23H36O6/c1-17-18(21(26)23(29-4)22(28-3)20(17)25)15-13-11-9-7-5-6-8-10-12-14-16-19(24)27-2/h5-16H2,1-4H3
InChIKeyPFJMYMZXYXJQRS-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 methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate?
The IUPAC name of methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate (CID 12824087) is methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate.
What is the SMILES notation for methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate?
The canonical SMILES for methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate is COC(=O)CCCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate?
The InChIKey is PFJMYMZXYXJQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-17-18(21(26)23(29-4)22(28-3)20(17)25)15-13-11-9-7-5-6-8-10-12-14-16-19(24)27-2/h5-16H2,1-4H3.
What are the key properties of methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate?
methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate 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 methyl 13-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecanoate is sourced from PubChem (CID 12824087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).