N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide)

C69H117N3O20 — CID 159055469

IUPACN-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide)
SMILESC=CC(=O)CCCCOCCOCCOCCCCC(=O)CCN(CCCOCCOCCOCCCCC(=O)C=C)C(=O)C=C.C=CC(=O)CCCCOCCOCCOCCCNC(=O)C=C.C=CC(=O)CCCCOCCOCCOCCCNC(=O)C=C
InChIInChI=1S/C35H59NO10.2C17H29NO5/c1-4-32(37)14-7-10-20-41-24-28-45-29-26-43-22-12-9-16-34(39)17-19-36(35(40)6-3)18-13-23-44-27-31-46-30-25-42-21-11-8-15-33(38)5-2;2*1-3-16(19)8-5-6-10-21-12-14-23-15-13-22-11-7-9-18-17(20)4-2/h4-6H,1-3,7-31H2;2*3-4H,1-2,5-15H2,(H,18,20)
InChIKeyJXUMIFDPAANVMY-UHFFFAOYSA-N
MW1308.70 g/mol
LogP7.78
Rot. Bonds71

About N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide)

N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide) (PubChem CID 159055469) has the molecular formula C69H117N3O20 and a molecular weight of 1308.70 g/mol. Its IUPAC name is N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide).

Molecular Properties

Compound NameN-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide)
PubChem CID159055469
Molecular FormulaC69H117N3O20
Molecular Weight1308.70 g/mol
Exact Mass1307.82
IUPAC NameN-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide)
SMILESC=CC(=O)CCCCOCCOCCOCCCCC(=O)CCN(CCCOCCOCCOCCCCC(=O)C=C)C(=O)C=C.C=CC(=O)CCCCOCCOCCOCCCNC(=O)C=C.C=CC(=O)CCCCOCCOCCOCCCNC(=O)C=C
InChIInChI=1S/C35H59NO10.2C17H29NO5/c1-4-32(37)14-7-10-20-41-24-28-45-29-26-43-22-12-9-16-34(39)17-19-36(35(40)6-3)18-13-23-44-27-31-46-30-25-42-21-11-8-15-33(38)5-2;2*1-3-16(19)8-5-6-10-21-12-14-23-15-13-22-11-7-9-18-17(20)4-2/h4-6H,1-3,7-31H2;2*3-4H,1-2,5-15H2,(H,18,20)
InChIKeyJXUMIFDPAANVMY-UHFFFAOYSA-N
XLogP7.78
TPSA274.62 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds71
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.70
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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 N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide)?
The IUPAC name of N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide) (CID 159055469) is N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide).
What is the SMILES notation for N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide)?
The canonical SMILES for N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide) is C=CC(=O)CCCCOCCOCCOCCCCC(=O)CCN(CCCOCCOCCOCCCCC(=O)C=C)C(=O)C=C.C=CC(=O)CCCCOCCOCCOCCCNC(=O)C=C.C=CC(=O)CCCCOCCOCCOCCCNC(=O)C=C.
What is the InChIKey of N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide)?
The InChIKey is JXUMIFDPAANVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59NO10.2C17H29NO5/c1-4-32(37)14-7-10-20-41-24-28-45-29-26-43-22-12-9-16-34(39)17-19-36(35(40)6-3)18-13-23-44-27-31-46-30-25-42-21-11-8-15-33(38)5-2;2*1-3-16(19)8-5-6-10-21-12-14-23-15-13-22-11-7-9-18-17(20)4-2/h4-6H,1-3,7-31H2;2*3-4H,1-2,5-15H2,(H,18,20).
What are the key properties of N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide)?
N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide) has a molecular weight of 1308.70 g/mol, XLogP of 7.78, 71 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]-N-[3-oxo-7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]heptyl]prop-2-enamide;bis(N-[3-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]propyl]prop-2-enamide) is sourced from PubChem (CID 159055469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).