5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid

C14H20O6 — CID 57198399

IUPAC5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid
SMILESCOC1C(=O)C(C)=CC(=O)C1(CCCCC(=O)O)OC
InChIInChI=1S/C14H20O6/c1-9-8-10(15)14(20-3,13(19-2)12(9)18)7-5-4-6-11(16)17/h8,13H,4-7H2,1-3H3,(H,16,17)
InChIKeyUMWMYPOBBZFGRV-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.13
Rot. Bonds7

About 5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid

5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid (PubChem CID 57198399) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid
PubChem CID57198399
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid
SMILESCOC1C(=O)C(C)=CC(=O)C1(CCCCC(=O)O)OC
InChIInChI=1S/C14H20O6/c1-9-8-10(15)14(20-3,13(19-2)12(9)18)7-5-4-6-11(16)17/h8,13H,4-7H2,1-3H3,(H,16,17)
InChIKeyUMWMYPOBBZFGRV-UHFFFAOYSA-N
XLogP1.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid?
The IUPAC name of 5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid (CID 57198399) is 5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid.
What is the SMILES notation for 5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid?
The canonical SMILES for 5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid is COC1C(=O)C(C)=CC(=O)C1(CCCCC(=O)O)OC.
What is the InChIKey of 5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid?
The InChIKey is UMWMYPOBBZFGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-9-8-10(15)14(20-3,13(19-2)12(9)18)7-5-4-6-11(16)17/h8,13H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid?
5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid has a molecular weight of 284.31 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,6-dimethoxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl)pentanoic acid is sourced from PubChem (CID 57198399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).