carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide

C16H25NO6 — CID 123786050

IUPACcarbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCOCCOCC(=O)C/C=C\CC.O=C=O
InChIInChI=1S/C15H25NO4.CO2/c1-3-5-6-8-14(17)13-20-12-11-19-10-9-16-15(18)7-4-2;2-1-3/h4-7H,3,8-13H2,1-2H3,(H,16,18);/b6-5-,7-4+;
InChIKeyYUVKLRUCAMVNHE-BIFKCLKRSA-N
MW327.38 g/mol
LogP1.05
Rot. Bonds12

About carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide

carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide (PubChem CID 123786050) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide.

Molecular Properties

Compound Namecarbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide
PubChem CID123786050
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Namecarbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCOCCOCC(=O)C/C=C\CC.O=C=O
InChIInChI=1S/C15H25NO4.CO2/c1-3-5-6-8-14(17)13-20-12-11-19-10-9-16-15(18)7-4-2;2-1-3/h4-7H,3,8-13H2,1-2H3,(H,16,18);/b6-5-,7-4+;
InChIKeyYUVKLRUCAMVNHE-BIFKCLKRSA-N
XLogP1.05
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide
CID 58348969
(E)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-oxopent-2-enamide
CID 129085037
(E)-4-methyl-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]pent-2-enamide
CID 138726684
(E)-4-methyl-N-[2-[2-[2-(2-oxobutoxy)ethoxy]ethoxy]ethyl]pent-2-enamide
CID 138726688
(E)-5-methyl-N-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-oxohex-2-enamide
CID 167420658
(E)-5-methyl-N-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]-4-oxohex-2-enamide
CID 167420677
(Z)-5-methyl-N-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-oxohex-2-enamide
CID 167420681
(Z)-5-methyl-N-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]-4-oxohex-2-enamide
CID 167420693
(Z)-5-methyl-4-oxo-N-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]hex-2-enamide
CID 167420702
(E)-5-methyl-4-oxo-N-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]hex-2-enamide
CID 167420717
ethane;molecular hydrogen;N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(Z)-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 171086884
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(Z)-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 171086885

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide?
The IUPAC name of carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide (CID 123786050) is carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide.
What is the SMILES notation for carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide?
The canonical SMILES for carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide is C/C=C/C(=O)NCCOCCOCC(=O)C/C=C\CC.O=C=O.
What is the InChIKey of carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide?
The InChIKey is YUVKLRUCAMVNHE-BIFKCLKRSA-N. The full InChI is InChI=1S/C15H25NO4.CO2/c1-3-5-6-8-14(17)13-20-12-11-19-10-9-16-15(18)7-4-2;2-1-3/h4-7H,3,8-13H2,1-2H3,(H,16,18);/b6-5-,7-4+;.
What are the key properties of carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide?
carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide has a molecular weight of 327.38 g/mol, XLogP of 1.05, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide is sourced from PubChem (CID 123786050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).