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

C16H20O6 — CID 25235421

IUPAC(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid
SMILESCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
InChIInChI=1S/C16H20O6/c1-5-6-7-10(16(19)20)8-11-9(2)12(17)14(21-3)15(22-4)13(11)18/h8H,5-7H2,1-4H3,(H,19,20)/b10-8+
InChIKeyGBNXKHQESXVNDQ-CSKARUKUSA-N
MW308.33 g/mol
LogP2.16
Rot. Bonds7

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

(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid (PubChem CID 25235421) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid
PubChem CID25235421
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid
SMILESCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
InChIInChI=1S/C16H20O6/c1-5-6-7-10(16(19)20)8-11-9(2)12(17)14(21-3)15(22-4)13(11)18/h8H,5-7H2,1-4H3,(H,19,20)/b10-8+
InChIKeyGBNXKHQESXVNDQ-CSKARUKUSA-N
XLogP2.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.16
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'}

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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]hexanoic acid?
The IUPAC name of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid (CID 25235421) is (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid.
What is the SMILES notation for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid?
The canonical SMILES for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid is CCCC/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]hexanoic acid?
The InChIKey is GBNXKHQESXVNDQ-CSKARUKUSA-N. The full InChI is InChI=1S/C16H20O6/c1-5-6-7-10(16(19)20)8-11-9(2)12(17)14(21-3)15(22-4)13(11)18/h8H,5-7H2,1-4H3,(H,19,20)/b10-8+.
What are the key properties of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid?
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]hexanoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.16, 7 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]hexanoic acid is sourced from PubChem (CID 25235421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).