ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide

C13H25NO3 — CID 167490843

IUPACethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide
SMILESCC.CC(=O)/C=C/C(=O)NCCOCC(C)C
InChIInChI=1S/C11H19NO3.C2H6/c1-9(2)8-15-7-6-12-11(14)5-4-10(3)13;1-2/h4-5,9H,6-8H2,1-3H3,(H,12,14);1-2H3/b5-4+;
InChIKeyUTKXBCHCWJVXSM-FXRZFVDSSA-N
MW243.35 g/mol
LogP1.95
Rot. Bonds7

About ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide

ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide (PubChem CID 167490843) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide.

Molecular Properties

Compound Nameethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide
PubChem CID167490843
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide
SMILESCC.CC(=O)/C=C/C(=O)NCCOCC(C)C
InChIInChI=1S/C11H19NO3.C2H6/c1-9(2)8-15-7-6-12-11(14)5-4-10(3)13;1-2/h4-5,9H,6-8H2,1-3H3,(H,12,14);1-2H3/b5-4+;
InChIKeyUTKXBCHCWJVXSM-FXRZFVDSSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 19105381
(E)-N-(2-methoxyethyl)-4,4-dimethylpent-2-enamide
CID 21060447
(Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]hex-3-enamide
CID 58348975
(E)-4-(2-methoxyethylamino)-N,4-dimethylpent-2-enamide
CID 122511676
(E)-4-(2-methoxyethylamino)-4-methylpent-2-enamide
CID 122512024
4-methyl-N-[2-(3-methylpentan-3-yloxy)ethyl]hex-2-enamide
CID 123371623
(E)-N-(2-methoxyethyl)pent-2-enamide
CID 127125380
(E)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-oxopent-2-enamide
CID 129085037
(E)-N-(2-methoxyethyl)-4-oxopent-2-enamide
CID 129091866
(E)-6-(2-methoxyethylamino)-2-methylhex-4-en-3-one
CID 135175938
(E)-5-(2-methoxyethylamino)pent-3-en-2-one
CID 135183509
(E)-4-methyl-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]pent-2-enamide
CID 138726684

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide?
The IUPAC name of ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide (CID 167490843) is ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide.
What is the SMILES notation for ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide?
The canonical SMILES for ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide is CC.CC(=O)/C=C/C(=O)NCCOCC(C)C.
What is the InChIKey of ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide?
The InChIKey is UTKXBCHCWJVXSM-FXRZFVDSSA-N. The full InChI is InChI=1S/C11H19NO3.C2H6/c1-9(2)8-15-7-6-12-11(14)5-4-10(3)13;1-2/h4-5,9H,6-8H2,1-3H3,(H,12,14);1-2H3/b5-4+;.
What are the key properties of ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide?
ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide has a molecular weight of 243.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-[2-(2-methylpropoxy)ethyl]-4-oxopent-2-enamide is sourced from PubChem (CID 167490843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).