(2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal

C10H13NO3 — CID 146757787

IUPAC(2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal
SMILESCN1C(=O)CCC1C(/C=C\C=O)=C/O
InChIInChI=1S/C10H13NO3/c1-11-9(4-5-10(11)14)8(7-13)3-2-6-12/h2-3,6-7,9,13H,4-5H2,1H3/b3-2-,8-7+
InChIKeyROSMSBBICWRCJG-XXHRWDNDSA-N
MW195.22 g/mol
LogP0.80
Rot. Bonds3

About (2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal

(2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal (PubChem CID 146757787) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal
PubChem CID146757787
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal
SMILESCN1C(=O)CCC1C(/C=C\C=O)=C/O
InChIInChI=1S/C10H13NO3/c1-11-9(4-5-10(11)14)8(7-13)3-2-6-12/h2-3,6-7,9,13H,4-5H2,1H3/b3-2-,8-7+
InChIKeyROSMSBBICWRCJG-XXHRWDNDSA-N
XLogP0.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal?
The IUPAC name of (2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal (CID 146757787) is (2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal?
The canonical SMILES for (2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal is CN1C(=O)CCC1C(/C=C\C=O)=C/O.
What is the InChIKey of (2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal?
The InChIKey is ROSMSBBICWRCJG-XXHRWDNDSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11-9(4-5-10(11)14)8(7-13)3-2-6-12/h2-3,6-7,9,13H,4-5H2,1H3/b3-2-,8-7+.
What are the key properties of (2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal?
(2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal has a molecular weight of 195.22 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-hydroxy-4-(1-methyl-5-oxopyrrolidin-2-yl)penta-2,4-dienal is sourced from PubChem (CID 146757787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).