azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid

C26H50N2O6 — CID 6437141

IUPACazane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)/C=C/C(=O)O.N
InChIInChI=1S/C26H47NO6.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31;/h18-19,28H,2-17,20-23H2,1H3,(H,30,31);1H3/b19-18+;
InChIKeyQDKFUFOGZSSRJW-LTRPLHCISA-N
MW486.69 g/mol
LogP5.41
Rot. Bonds23

About azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid

azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid (PubChem CID 6437141) has the molecular formula C26H50N2O6 and a molecular weight of 486.69 g/mol. Its IUPAC name is azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Nameazane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid
PubChem CID6437141
Molecular FormulaC26H50N2O6
Molecular Weight486.69 g/mol
Exact Mass486.37
IUPAC Nameazane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)/C=C/C(=O)O.N
InChIInChI=1S/C26H47NO6.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31;/h18-19,28H,2-17,20-23H2,1H3,(H,30,31);1H3/b19-18+;
InChIKeyQDKFUFOGZSSRJW-LTRPLHCISA-N
XLogP5.41
TPSA139.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid (CID 6437141) is azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid is CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)/C=C/C(=O)O.N.
What is the InChIKey of azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is QDKFUFOGZSSRJW-LTRPLHCISA-N. The full InChI is InChI=1S/C26H47NO6.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31;/h18-19,28H,2-17,20-23H2,1H3,(H,30,31);1H3/b19-18+;.
What are the key properties of azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid?
azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 486.69 g/mol, XLogP of 5.41, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6437141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).