(E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide

C24H42N4O7 — CID 167420679

IUPAC(E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCC(C)COCCOCCOCCOCCOCCn1cc(CNC(=O)/C=C/C(=O)C(C)C)nn1
InChIInChI=1S/C24H42N4O7/c1-20(2)19-35-16-15-34-14-13-33-12-11-32-10-9-31-8-7-28-18-22(26-27-28)17-25-24(30)6-5-23(29)21(3)4/h5-6,18,20-21H,7-17,19H2,1-4H3,(H,25,30)/b6-5+
InChIKeyHOTKHNQOIOASPR-AATRIKPKSA-N
MW498.62 g/mol
LogP1.41
Rot. Bonds22

About (E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide

(E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (PubChem CID 167420679) has the molecular formula C24H42N4O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is (E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.

Molecular Properties

Compound Name(E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
PubChem CID167420679
Molecular FormulaC24H42N4O7
Molecular Weight498.62 g/mol
Exact Mass498.31
IUPAC Name(E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCC(C)COCCOCCOCCOCCOCCn1cc(CNC(=O)/C=C/C(=O)C(C)C)nn1
InChIInChI=1S/C24H42N4O7/c1-20(2)19-35-16-15-34-14-13-33-12-11-32-10-9-31-8-7-28-18-22(26-27-28)17-25-24(30)6-5-23(29)21(3)4/h5-6,18,20-21H,7-17,19H2,1-4H3,(H,25,30)/b6-5+
InChIKeyHOTKHNQOIOASPR-AATRIKPKSA-N
XLogP1.41
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 (E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The IUPAC name of (E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (CID 167420679) is (E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.
What is the SMILES notation for (E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The canonical SMILES for (E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is CC(C)COCCOCCOCCOCCOCCn1cc(CNC(=O)/C=C/C(=O)C(C)C)nn1.
What is the InChIKey of (E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The InChIKey is HOTKHNQOIOASPR-AATRIKPKSA-N. The full InChI is InChI=1S/C24H42N4O7/c1-20(2)19-35-16-15-34-14-13-33-12-11-32-10-9-31-8-7-28-18-22(26-27-28)17-25-24(30)6-5-23(29)21(3)4/h5-6,18,20-21H,7-17,19H2,1-4H3,(H,25,30)/b6-5+.
What are the key properties of (E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
(E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide has a molecular weight of 498.62 g/mol, XLogP of 1.41, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is sourced from PubChem (CID 167420679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).