(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid

C15H18O7 — CID 25235422

IUPAC(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid
SMILESCOCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
InChIInChI=1S/C15H18O7/c1-8-10(7-9(15(18)19)5-6-20-2)12(17)14(22-4)13(21-3)11(8)16/h7H,5-6H2,1-4H3,(H,18,19)/b9-7+
InChIKeyZDFOSCZUXJXZCO-VQHVLOKHSA-N
MW310.30 g/mol
LogP1.01
Rot. Bonds7

About (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid

(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid (PubChem CID 25235422) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid
PubChem CID25235422
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid
SMILESCOCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
InChIInChI=1S/C15H18O7/c1-8-10(7-9(15(18)19)5-6-20-2)12(17)14(22-4)13(21-3)11(8)16/h7H,5-6H2,1-4H3,(H,18,19)/b9-7+
InChIKeyZDFOSCZUXJXZCO-VQHVLOKHSA-N
XLogP1.01
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid?
The IUPAC name of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid (CID 25235422) is (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid.
What is the SMILES notation for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid?
The canonical SMILES for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid is COCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O.
What is the InChIKey of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid?
The InChIKey is ZDFOSCZUXJXZCO-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H18O7/c1-8-10(7-9(15(18)19)5-6-20-2)12(17)14(22-4)13(21-3)11(8)16/h7H,5-6H2,1-4H3,(H,18,19)/b9-7+.
What are the key properties of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid?
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid has a molecular weight of 310.30 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-4-methoxybutanoic acid is sourced from PubChem (CID 25235422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).