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

C14H16O6 — CID 46179964

IUPAC(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid
SMILESCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
InChIInChI=1S/C14H16O6/c1-5-8(14(17)18)6-9-7(2)10(15)12(19-3)13(20-4)11(9)16/h6H,5H2,1-4H3,(H,17,18)/b8-6+
InChIKeyXMDNTPUWRZROTK-SOFGYWHQSA-N
MW280.28 g/mol
LogP1.38
Rot. Bonds5

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

(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid (PubChem CID 46179964) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid
PubChem CID46179964
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid
SMILESCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
InChIInChI=1S/C14H16O6/c1-5-8(14(17)18)6-9-7(2)10(15)12(19-3)13(20-4)11(9)16/h6H,5H2,1-4H3,(H,17,18)/b8-6+
InChIKeyXMDNTPUWRZROTK-SOFGYWHQSA-N
XLogP1.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.38
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]butanoic acid?
The IUPAC name of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid (CID 46179964) is (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid is CC/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]butanoic acid?
The InChIKey is XMDNTPUWRZROTK-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H16O6/c1-5-8(14(17)18)6-9-7(2)10(15)12(19-3)13(20-4)11(9)16/h6H,5H2,1-4H3,(H,17,18)/b8-6+.
What are the key properties of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid?
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]butanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]butanoic acid is sourced from PubChem (CID 46179964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).