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

C26H47NO6 — CID 6437142

IUPAC(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C26H47NO6/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)/b19-18+
InChIKeyADLXKXIDPBSDJR-VHEBQXMUSA-N
MW469.66 g/mol
LogP5.25
Rot. Bonds23

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

(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid (PubChem CID 6437142) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is (E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid
PubChem CID6437142
Molecular FormulaC26H47NO6
Molecular Weight469.66 g/mol
Exact Mass469.34
IUPAC Name(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C26H47NO6/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)/b19-18+
InChIKeyADLXKXIDPBSDJR-VHEBQXMUSA-N
XLogP5.25
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-Butenedioic acid (2Z)-, 1-[2-[(2-hydroxyethyl)(1-oxooctadecyl)amino]ethyl] ester, ammonium salt (1:1)
CID 6437141
2-Butenedioic acid (2Z)-, 1-(2-((1-oxododecyl)amino)ethyl) ester
CID 6437606
Azane;4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid
CID 105683
4-[2-[2-Hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxobut-2-enoic acid
CID 106241
2-Butenedioic acid (2Z)-, mono[2-[(1-oxododecyl)amino]ethyl] ester
CID 111105
1-(2-((2-Hydroxyethyl)(1-oxooctadecyl)amino)ethyl) (2Z)-2-butenedioate ammonium (1:1)
CID 20838809
2-Butenedioic acid, mono(2-((2-hydroxyethyl)(1-oxododecyl)amino)ethyl) ester
CID 44145608
2-Butenedioic acid, mono(2-((2-hydroxyethyl)(1-oxotetradecyl)amino)ethyl) ester
CID 44147578
Azanium 4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate
CID 73556129
Sodium 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxobut-2-enoate
CID 73556536
4-(2-Dodecanamidoethoxy)-4-oxobut-2-enoic acid
CID 121232788
CID 170853767
CID 170853767

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid (CID 6437142) is (E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (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.
What is the InChIKey of (E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is ADLXKXIDPBSDJR-VHEBQXMUSA-N. The full InChI is InChI=1S/C26H47NO6/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)/b19-18+.
What are the key properties of (E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 469.66 g/mol, XLogP of 5.25, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6437142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).