(2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium

C11H17NO3Pd — CID 167509158

IUPAC(2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium
SMILESCN(/C=C\C=C/C=O)C1CCC(CO)O1.[Pd]
InChIInChI=1S/C11H17NO3.Pd/c1-12(7-3-2-4-8-13)11-6-5-10(9-14)15-11;/h2-4,7-8,10-11,14H,5-6,9H2,1H3;/b4-2-,7-3-;
InChIKeyMUKZQLUOJSFQIA-OBLOGWCLSA-N
MW317.68 g/mol
LogP0.68
Rot. Bonds5

About (2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium

(2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium (PubChem CID 167509158) has the molecular formula C11H17NO3Pd and a molecular weight of 317.68 g/mol. Its IUPAC name is (2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium.

Molecular Properties

Compound Name(2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium
PubChem CID167509158
Molecular FormulaC11H17NO3Pd
Molecular Weight317.68 g/mol
Exact Mass317.02
IUPAC Name(2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium
SMILESCN(/C=C\C=C/C=O)C1CCC(CO)O1.[Pd]
InChIInChI=1S/C11H17NO3.Pd/c1-12(7-3-2-4-8-13)11-6-5-10(9-14)15-11;/h2-4,7-8,10-11,14H,5-6,9H2,1H3;/b4-2-,7-3-;
InChIKeyMUKZQLUOJSFQIA-OBLOGWCLSA-N
XLogP0.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.68
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium?
The IUPAC name of (2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium (CID 167509158) is (2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium.
What is the SMILES notation for (2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium?
The canonical SMILES for (2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium is CN(/C=C\C=C/C=O)C1CCC(CO)O1.[Pd].
What is the InChIKey of (2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium?
The InChIKey is MUKZQLUOJSFQIA-OBLOGWCLSA-N. The full InChI is InChI=1S/C11H17NO3.Pd/c1-12(7-3-2-4-8-13)11-6-5-10(9-14)15-11;/h2-4,7-8,10-11,14H,5-6,9H2,1H3;/b4-2-,7-3-;.
What are the key properties of (2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium?
(2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium has a molecular weight of 317.68 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-5-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]penta-2,4-dienal;palladium is sourced from PubChem (CID 167509158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).