2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate

C12H19NO5 — CID 22558282

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCNC(C)=O
InChIInChI=1S/C12H19NO5/c1-9(2)12(16)18-8-7-17-11(15)5-4-6-13-10(3)14/h1,4-8H2,2-3H3,(H,13,14)
InChIKeyHVNJJGRKRDFPTA-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.57
Rot. Bonds8

About 2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate

2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate (PubChem CID 22558282) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate
PubChem CID22558282
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCNC(C)=O
InChIInChI=1S/C12H19NO5/c1-9(2)12(16)18-8-7-17-11(15)5-4-6-13-10(3)14/h1,4-8H2,2-3H3,(H,13,14)
InChIKeyHVNJJGRKRDFPTA-UHFFFAOYSA-N
XLogP0.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate (CID 22558282) is 2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate is C=C(C)C(=O)OCCOC(=O)CCCNC(C)=O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate?
The InChIKey is HVNJJGRKRDFPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-9(2)12(16)18-8-7-17-11(15)5-4-6-13-10(3)14/h1,4-8H2,2-3H3,(H,13,14).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate has a molecular weight of 257.29 g/mol, XLogP of 0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-acetamidobutanoate is sourced from PubChem (CID 22558282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).