2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid

C18H26N2O6 — CID 136621674

IUPAC2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCCCOC(/C=N/O)=C(/C=C(\C)c1nc(C(=O)O)co1)OCCCC
InChIInChI=1S/C18H26N2O6/c1-4-6-8-24-15(16(11-19-23)25-9-7-5-2)10-13(3)17-20-14(12-26-17)18(21)22/h10-12,23H,4-9H2,1-3H3,(H,21,22)/b13-10+,16-15-,19-11+
InChIKeyBPCVQPJYDVNLTP-KJFSGZPQSA-N
MW366.41 g/mol
LogP4.08
Rot. Bonds12

About 2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid

2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 136621674) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID136621674
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCCCOC(/C=N/O)=C(/C=C(\C)c1nc(C(=O)O)co1)OCCCC
InChIInChI=1S/C18H26N2O6/c1-4-6-8-24-15(16(11-19-23)25-9-7-5-2)10-13(3)17-20-14(12-26-17)18(21)22/h10-12,23H,4-9H2,1-3H3,(H,21,22)/b13-10+,16-15-,19-11+
InChIKeyBPCVQPJYDVNLTP-KJFSGZPQSA-N
XLogP4.08
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid (CID 136621674) is 2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid is CCCCOC(/C=N/O)=C(/C=C(\C)c1nc(C(=O)O)co1)OCCCC.
What is the InChIKey of 2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is BPCVQPJYDVNLTP-KJFSGZPQSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-4-6-8-24-15(16(11-19-23)25-9-7-5-2)10-13(3)17-20-14(12-26-17)18(21)22/h10-12,23H,4-9H2,1-3H3,(H,21,22)/b13-10+,16-15-,19-11+.
What are the key properties of 2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid?
2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 366.41 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z,6E)-4,5-dibutoxy-6-hydroxyiminohexa-2,4-dien-2-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 136621674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).