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

C19H28O6 — CID 10020898

IUPAC10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCC(=O)O)=C(C)C1=O
InChIInChI=1S/C19H28O6/c1-13-14(17(23)19(25-3)18(24-2)16(13)22)11-9-7-5-4-6-8-10-12-15(20)21/h4-12H2,1-3H3,(H,20,21)
InChIKeyQFHSYPPEQOEFRI-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.55
Rot. Bonds12

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

10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid (PubChem CID 10020898) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid.

Molecular Properties

Compound Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid
PubChem CID10020898
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCC(=O)O)=C(C)C1=O
InChIInChI=1S/C19H28O6/c1-13-14(17(23)19(25-3)18(24-2)16(13)22)11-9-7-5-4-6-8-10-12-15(20)21/h4-12H2,1-3H3,(H,20,21)
InChIKeyQFHSYPPEQOEFRI-UHFFFAOYSA-N
XLogP3.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

Idebenone
CID 3686
APE1/Ref-1 Redox Inhibitor APX3330
CID 6439397
Decylubiquinone
CID 2971
5-O-Methylembelin
CID 171489
Sorgoleone
CID 6475682
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
2-Hydroxy-5-methoxy-3-pentadecyl[1,4]benzoquinone
CID 4984595
Sorgoleone 358
CID 14427830
2,5-Dimethoxy-3-undecyl-[1,4]benzoquinone
CID 5086864
Sorgoleone-360
CID 76308647
Sorgoleone-362
CID 76312344

Frequently Asked Questions

What is the IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid?
The IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid (CID 10020898) is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid.
What is the SMILES notation for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid?
The canonical SMILES for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid is COC1=C(OC)C(=O)C(CCCCCCCCCC(=O)O)=C(C)C1=O.
What is the InChIKey of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid?
The InChIKey is QFHSYPPEQOEFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-13-14(17(23)19(25-3)18(24-2)16(13)22)11-9-7-5-4-6-8-10-12-15(20)21/h4-12H2,1-3H3,(H,20,21).
What are the key properties of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid?
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoic acid is sourced from PubChem (CID 10020898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).