12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid

C24H32O6 — CID 56623765

IUPAC12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid
SMILESCOC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C(=O)O)=C(C)C1=O
InChIInChI=1S/C24H32O6/c1-15(11-8-12-17(3)24(27)28)9-7-10-16(2)13-14-19-18(4)20(25)22(29-5)23(30-6)21(19)26/h9,12-13H,7-8,10-11,14H2,1-6H3,(H,27,28)
InChIKeyGUBYYJQSWUYTDA-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.83
Rot. Bonds11

About 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid

12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid (PubChem CID 56623765) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid
PubChem CID56623765
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid
SMILESCOC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C(=O)O)=C(C)C1=O
InChIInChI=1S/C24H32O6/c1-15(11-8-12-17(3)24(27)28)9-7-10-16(2)13-14-19-18(4)20(25)22(29-5)23(30-6)21(19)26/h9,12-13H,7-8,10-11,14H2,1-6H3,(H,27,28)
InChIKeyGUBYYJQSWUYTDA-UHFFFAOYSA-N
XLogP4.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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)-2,6,10-trimethyldodeca-2,6,10-trienoic acid?
The IUPAC name of 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid (CID 56623765) is 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid.
What is the SMILES notation for 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid?
The canonical SMILES for 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid is COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C(=O)O)=C(C)C1=O.
What is the InChIKey of 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid?
The InChIKey is GUBYYJQSWUYTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O6/c1-15(11-8-12-17(3)24(27)28)9-7-10-16(2)13-14-19-18(4)20(25)22(29-5)23(30-6)21(19)26/h9,12-13H,7-8,10-11,14H2,1-6H3,(H,27,28).
What are the key properties of 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid?
12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid has a molecular weight of 416.51 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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)-2,6,10-trimethyldodeca-2,6,10-trienoic acid is sourced from PubChem (CID 56623765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).