propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate

C13H23NO3 — CID 91698355

IUPACpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
SMILESCCCOC(=O)C(NC(=O)C=C(C)C)C(C)C
InChIInChI=1S/C13H23NO3/c1-6-7-17-13(16)12(10(4)5)14-11(15)8-9(2)3/h8,10,12H,6-7H2,1-5H3,(H,14,15)
InChIKeyQOVHIZMKMNZFNV-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.05
Rot. Bonds6

About propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate

propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate (PubChem CID 91698355) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate.

Molecular Properties

Compound Namepropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
PubChem CID91698355
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namepropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
SMILESCCCOC(=O)C(NC(=O)C=C(C)C)C(C)C
InChIInChI=1S/C13H23NO3/c1-6-7-17-13(16)12(10(4)5)14-11(15)8-9(2)3/h8,10,12H,6-7H2,1-5H3,(H,14,15)
InChIKeyQOVHIZMKMNZFNV-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The IUPAC name of propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate (CID 91698355) is propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate.
What is the SMILES notation for propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The canonical SMILES for propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate is CCCOC(=O)C(NC(=O)C=C(C)C)C(C)C.
What is the InChIKey of propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The InChIKey is QOVHIZMKMNZFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-7-17-13(16)12(10(4)5)14-11(15)8-9(2)3/h8,10,12H,6-7H2,1-5H3,(H,14,15).
What are the key properties of propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate has a molecular weight of 241.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate is sourced from PubChem (CID 91698355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).