2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate

C18H30N2O4 — CID 163650725

IUPAC2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate
SMILESC=C(CCC/C(C)=C(/C#N)C(=O)OCCOCC)NCCCOC
InChIInChI=1S/C18H30N2O4/c1-5-23-12-13-24-18(21)17(14-19)15(2)8-6-9-16(3)20-10-7-11-22-4/h20H,3,5-13H2,1-2,4H3/b17-15-
InChIKeyIMAGFNKWHZTIIJ-ICFOKQHNSA-N
MW338.45 g/mol
LogP2.72
Rot. Bonds14

About 2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate

2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate (PubChem CID 163650725) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate.

Molecular Properties

Compound Name2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate
PubChem CID163650725
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate
SMILESC=C(CCC/C(C)=C(/C#N)C(=O)OCCOCC)NCCCOC
InChIInChI=1S/C18H30N2O4/c1-5-23-12-13-24-18(21)17(14-19)15(2)8-6-9-16(3)20-10-7-11-22-4/h20H,3,5-13H2,1-2,4H3/b17-15-
InChIKeyIMAGFNKWHZTIIJ-ICFOKQHNSA-N
XLogP2.72
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate
CID 138528746
2-methoxyethyl 2-cyano-3-methylbut-2-enoate
CID 54054745
3-(3-methoxypropylcarbamoylamino)propyl 2-methylprop-2-enoate
CID 169159810
2-(2-ethoxyethylamino)-N-(3-methoxypropyl)acetamide
CID 61486039
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 23189778
2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
ethoxymethyl 2-methylprop-2-enoate;2-(2-methoxyethoxy)ethyl 2-methylprop-2-enoate
CID 157080818
2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 103601588
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
N-[3-(2-ethoxyethoxy)propyl]acetamide
CID 129212456
1-ethoxy-2-(2-ethoxyethoxy)ethane;2-methoxyethyl acetate
CID 159055885

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate?
The IUPAC name of 2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate (CID 163650725) is 2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate.
What is the SMILES notation for 2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate?
The canonical SMILES for 2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate is C=C(CCC/C(C)=C(/C#N)C(=O)OCCOCC)NCCCOC.
What is the InChIKey of 2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate?
The InChIKey is IMAGFNKWHZTIIJ-ICFOKQHNSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-5-23-12-13-24-18(21)17(14-19)15(2)8-6-9-16(3)20-10-7-11-22-4/h20H,3,5-13H2,1-2,4H3/b17-15-.
What are the key properties of 2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate?
2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate has a molecular weight of 338.45 g/mol, XLogP of 2.72, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate is sourced from PubChem (CID 163650725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).