7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid

C22H26O6 — CID 24834616

IUPAC7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid
SMILESCOC1=C(OC)C(=O)C(c2cccc(CCCCCCC(=O)O)c2)=C(C)C1=O
InChIInChI=1S/C22H26O6/c1-14-18(20(26)22(28-3)21(27-2)19(14)25)16-11-8-10-15(13-16)9-6-4-5-7-12-17(23)24/h8,10-11,13H,4-7,9,12H2,1-3H3,(H,23,24)
InChIKeyQGFAWLXRVKPXFH-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.69
Rot. Bonds10

About 7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid

7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid (PubChem CID 24834616) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid
PubChem CID24834616
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid
SMILESCOC1=C(OC)C(=O)C(c2cccc(CCCCCCC(=O)O)c2)=C(C)C1=O
InChIInChI=1S/C22H26O6/c1-14-18(20(26)22(28-3)21(27-2)19(14)25)16-11-8-10-15(13-16)9-6-4-5-7-12-17(23)24/h8,10-11,13H,4-7,9,12H2,1-3H3,(H,23,24)
InChIKeyQGFAWLXRVKPXFH-UHFFFAOYSA-N
XLogP3.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid?
The IUPAC name of 7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid (CID 24834616) is 7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid.
What is the SMILES notation for 7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid?
The canonical SMILES for 7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid is COC1=C(OC)C(=O)C(c2cccc(CCCCCCC(=O)O)c2)=C(C)C1=O.
What is the InChIKey of 7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid?
The InChIKey is QGFAWLXRVKPXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-14-18(20(26)22(28-3)21(27-2)19(14)25)16-11-8-10-15(13-16)9-6-4-5-7-12-17(23)24/h8,10-11,13H,4-7,9,12H2,1-3H3,(H,23,24).
What are the key properties of 7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid?
7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid has a molecular weight of 386.44 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid is sourced from PubChem (CID 24834616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).