4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid

C11H15NO4 — CID 77115073

IUPAC4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid
SMILESCC=CC=CC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C11H15NO4/c1-2-3-4-5-10(13)12-9-7-16-6-8(9)11(14)15/h2-5,8-9H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyZCGQTNZPMZHFAA-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.33
Rot. Bonds4

About 4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid

4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid (PubChem CID 77115073) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid
PubChem CID77115073
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid
SMILESCC=CC=CC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C11H15NO4/c1-2-3-4-5-10(13)12-9-7-16-6-8(9)11(14)15/h2-5,8-9H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyZCGQTNZPMZHFAA-UHFFFAOYSA-N
XLogP0.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid (CID 77115073) is 4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid is CC=CC=CC(=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid?
The InChIKey is ZCGQTNZPMZHFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-3-4-5-10(13)12-9-7-16-6-8(9)11(14)15/h2-5,8-9H,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid?
4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexa-2,4-dienoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 77115073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).