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

C15H18O7 — CID 68771731

IUPAC(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid
SMILESCOC1=C(OC)C(=O)C(/C=C(/C(=O)O)C(C)OC)=C(C)C1=O
InChIInChI=1S/C15H18O7/c1-7-9(6-10(15(18)19)8(2)20-3)12(17)14(22-5)13(21-4)11(7)16/h6,8H,1-5H3,(H,18,19)/b10-6+
InChIKeyHRQCSOMUIXBYCL-UXBLZVDNSA-N
MW310.30 g/mol
LogP1.00
Rot. Bonds6

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

(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid (PubChem CID 68771731) 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]-3-methoxybutanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid
PubChem CID68771731
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]-3-methoxybutanoic acid
SMILESCOC1=C(OC)C(=O)C(/C=C(/C(=O)O)C(C)OC)=C(C)C1=O
InChIInChI=1S/C15H18O7/c1-7-9(6-10(15(18)19)8(2)20-3)12(17)14(22-5)13(21-4)11(7)16/h6,8H,1-5H3,(H,18,19)/b10-6+
InChIKeyHRQCSOMUIXBYCL-UXBLZVDNSA-N
XLogP1.00
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.00
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]-3-methoxybutanoic acid?
The IUPAC name of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid (CID 68771731) is (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid.
What is the SMILES notation for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid?
The canonical SMILES for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid is COC1=C(OC)C(=O)C(/C=C(/C(=O)O)C(C)OC)=C(C)C1=O.
What is the InChIKey of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid?
The InChIKey is HRQCSOMUIXBYCL-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H18O7/c1-7-9(6-10(15(18)19)8(2)20-3)12(17)14(22-5)13(21-4)11(7)16/h6,8H,1-5H3,(H,18,19)/b10-6+.
What are the key properties of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid?
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid has a molecular weight of 310.30 g/mol, XLogP of 1.00, 6 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]-3-methoxybutanoic acid is sourced from PubChem (CID 68771731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).