(4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid

C19H22N2O8 — CID 123278922

IUPAC(4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid
SMILESCC(C(=O)O)=C(C)C(/C=C(\C)C(=O)O)=N/N=C(/C=C(\C)C(=O)O)/C=C(\C)C(=O)O
InChIInChI=1S/C19H22N2O8/c1-9(16(22)23)6-14(7-10(2)17(24)25)20-21-15(8-11(3)18(26)27)12(4)13(5)19(28)29/h6-8H,1-5H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b9-6+,10-7+,11-8+,13-12?,21-15+
InChIKeySPUWQZJVMBHQBB-CHEGJSPKSA-N
MW406.39 g/mol
LogP2.30
Rot. Bonds9

About (4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid

(4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid (PubChem CID 123278922) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is (4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid.

Molecular Properties

Compound Name(4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid
PubChem CID123278922
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Name(4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid
SMILESCC(C(=O)O)=C(C)C(/C=C(\C)C(=O)O)=N/N=C(/C=C(\C)C(=O)O)/C=C(\C)C(=O)O
InChIInChI=1S/C19H22N2O8/c1-9(16(22)23)6-14(7-10(2)17(24)25)20-21-15(8-11(3)18(26)27)12(4)13(5)19(28)29/h6-8H,1-5H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b9-6+,10-7+,11-8+,13-12?,21-15+
InChIKeySPUWQZJVMBHQBB-CHEGJSPKSA-N
XLogP2.30
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid?
The IUPAC name of (4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid (CID 123278922) is (4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid.
What is the SMILES notation for (4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid?
The canonical SMILES for (4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid is CC(C(=O)O)=C(C)C(/C=C(\C)C(=O)O)=N/N=C(/C=C(\C)C(=O)O)/C=C(\C)C(=O)O.
What is the InChIKey of (4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid?
The InChIKey is SPUWQZJVMBHQBB-CHEGJSPKSA-N. The full InChI is InChI=1S/C19H22N2O8/c1-9(16(22)23)6-14(7-10(2)17(24)25)20-21-15(8-11(3)18(26)27)12(4)13(5)19(28)29/h6-8H,1-5H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b9-6+,10-7+,11-8+,13-12?,21-15+.
What are the key properties of (4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid?
(4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid has a molecular weight of 406.39 g/mol, XLogP of 2.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid is sourced from PubChem (CID 123278922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).