4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid

C17H27NO5 — CID 3086026

IUPAC4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid
SMILESC=CCCCCCCCCC(=O)NCCOC(=O)C=CC(=O)O
InChIInChI=1S/C17H27NO5/c1-2-3-4-5-6-7-8-9-10-15(19)18-13-14-23-17(22)12-11-16(20)21/h2,11-12H,1,3-10,13-14H2,(H,18,19)(H,20,21)
InChIKeyPYWYRUGHEMNKNW-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.59
Rot. Bonds14

About 4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid

4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid (PubChem CID 3086026) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid
PubChem CID3086026
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid
SMILESC=CCCCCCCCCC(=O)NCCOC(=O)C=CC(=O)O
InChIInChI=1S/C17H27NO5/c1-2-3-4-5-6-7-8-9-10-15(19)18-13-14-23-17(22)12-11-16(20)21/h2,11-12H,1,3-10,13-14H2,(H,18,19)(H,20,21)
InChIKeyPYWYRUGHEMNKNW-UHFFFAOYSA-N
XLogP2.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid (CID 3086026) is 4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid is C=CCCCCCCCCC(=O)NCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid?
The InChIKey is PYWYRUGHEMNKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-2-3-4-5-6-7-8-9-10-15(19)18-13-14-23-17(22)12-11-16(20)21/h2,11-12H,1,3-10,13-14H2,(H,18,19)(H,20,21).
What are the key properties of 4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid?
4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.59, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(undec-10-enoylamino)ethoxy]but-2-enoic acid is sourced from PubChem (CID 3086026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).