2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate

C25H46N2O7 — CID 66556109

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate
SMILESCCCCNC(=O)C(=O)NCCCC/C=C\CCCCCCC(=O)OCCOCCOCCO
InChIInChI=1S/C25H46N2O7/c1-2-3-15-26-24(30)25(31)27-16-13-11-9-7-5-4-6-8-10-12-14-23(29)34-22-21-33-20-19-32-18-17-28/h5,7,28H,2-4,6,8-22H2,1H3,(H,26,30)(H,27,31)/b7-5-
InChIKeyZSSZSMJERBXGHC-ALCCZGGFSA-N
MW486.65 g/mol
LogP2.65
Rot. Bonds23

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate (PubChem CID 66556109) has the molecular formula C25H46N2O7 and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate
PubChem CID66556109
Molecular FormulaC25H46N2O7
Molecular Weight486.65 g/mol
Exact Mass486.33
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate
SMILESCCCCNC(=O)C(=O)NCCCC/C=C\CCCCCCC(=O)OCCOCCOCCO
InChIInChI=1S/C25H46N2O7/c1-2-3-15-26-24(30)25(31)27-16-13-11-9-7-5-4-6-8-10-12-14-23(29)34-22-21-33-20-19-32-18-17-28/h5,7,28H,2-4,6,8-22H2,1H3,(H,26,30)(H,27,31)/b7-5-
InChIKeyZSSZSMJERBXGHC-ALCCZGGFSA-N
XLogP2.65
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate (CID 66556109) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate is CCCCNC(=O)C(=O)NCCCC/C=C\CCCCCCC(=O)OCCOCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate?
The InChIKey is ZSSZSMJERBXGHC-ALCCZGGFSA-N. The full InChI is InChI=1S/C25H46N2O7/c1-2-3-15-26-24(30)25(31)27-16-13-11-9-7-5-4-6-8-10-12-14-23(29)34-22-21-33-20-19-32-18-17-28/h5,7,28H,2-4,6,8-22H2,1H3,(H,26,30)(H,27,31)/b7-5-.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate has a molecular weight of 486.65 g/mol, XLogP of 2.65, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate is sourced from PubChem (CID 66556109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).