(Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid

C26H49N3O4 — CID 6433029

IUPAC(Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C26H49N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)28-22-20-27-21-23-29-25(31)18-19-26(32)33/h18-19,27H,2-17,20-23H2,1H3,(H,28,30)(H,29,31)(H,32,33)/b19-18-
InChIKeyXKOTZLQWWQQTLQ-HNENSFHCSA-N
MW467.70 g/mol
LogP4.71
Rot. Bonds24

About (Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid

(Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 6433029) has the molecular formula C26H49N3O4 and a molecular weight of 467.70 g/mol. Its IUPAC name is (Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID6433029
Molecular FormulaC26H49N3O4
Molecular Weight467.70 g/mol
Exact Mass467.37
IUPAC Name(Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C26H49N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)28-22-20-27-21-23-29-25(31)18-19-26(32)33/h18-19,27H,2-17,20-23H2,1H3,(H,28,30)(H,29,31)(H,32,33)/b19-18-
InChIKeyXKOTZLQWWQQTLQ-HNENSFHCSA-N
XLogP4.71
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid (CID 6433029) is (Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid is CCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is XKOTZLQWWQQTLQ-HNENSFHCSA-N. The full InChI is InChI=1S/C26H49N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)28-22-20-27-21-23-29-25(31)18-19-26(32)33/h18-19,27H,2-17,20-23H2,1H3,(H,28,30)(H,29,31)(H,32,33)/b19-18-.
What are the key properties of (Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid?
(Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 467.70 g/mol, XLogP of 4.71, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-[2-(octadecanoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6433029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).