4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate

C13H21NO4 — CID 22033774

IUPAC4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate
SMILESC=COCCCCOC(=O)C(C)(C)NC(=O)C=C
InChIInChI=1S/C13H21NO4/c1-5-11(15)14-13(3,4)12(16)18-10-8-7-9-17-6-2/h5-6H,1-2,7-10H2,3-4H3,(H,14,15)
InChIKeyVPAZNSOHCKIFRX-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.55
Rot. Bonds9

About 4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate

4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate (PubChem CID 22033774) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Name4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate
PubChem CID22033774
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate
SMILESC=COCCCCOC(=O)C(C)(C)NC(=O)C=C
InChIInChI=1S/C13H21NO4/c1-5-11(15)14-13(3,4)12(16)18-10-8-7-9-17-6-2/h5-6H,1-2,7-10H2,3-4H3,(H,14,15)
InChIKeyVPAZNSOHCKIFRX-UHFFFAOYSA-N
XLogP1.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 12477498
Prop-2-enyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 22033780
Methyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 43700007
2-Cyanoethyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 53803411
Butyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 58645004
[3-Acetyloxy-2-(acetyloxymethyl)-2-(prop-2-enoylamino)propyl] acetate
CID 59012783
4-Prop-2-enoyloxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 87326522
methyl (2S)-2-(butoxymethyl)-2-(prop-2-enoylamino)butanoate
CID 88274099
Ethyl 3-[3-methoxy-2-methyl-2-(prop-2-enoylamino)propoxy]propanoate
CID 117717470
Propyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 142854807
Propan-2-yl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 170269485
2-Methylpropyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 170269486

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate?
The IUPAC name of 4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate (CID 22033774) is 4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for 4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for 4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate is C=COCCCCOC(=O)C(C)(C)NC(=O)C=C.
What is the InChIKey of 4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate?
The InChIKey is VPAZNSOHCKIFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-11(15)14-13(3,4)12(16)18-10-8-7-9-17-6-2/h5-6H,1-2,7-10H2,3-4H3,(H,14,15).
What are the key properties of 4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate?
4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate has a molecular weight of 255.31 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxybutyl 2-methyl-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 22033774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).