butyl 4-oxo-4-(propylamino)but-2-enoate

C11H19NO3 — CID 54314885

IUPACbutyl 4-oxo-4-(propylamino)but-2-enoate
SMILESCCCCOC(=O)C=CC(=O)NCCC
InChIInChI=1S/C11H19NO3/c1-3-5-9-15-11(14)7-6-10(13)12-8-4-2/h6-7H,3-5,8-9H2,1-2H3,(H,12,13)
InChIKeySNMDTPOOFYHOKB-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds7

About butyl 4-oxo-4-(propylamino)but-2-enoate

butyl 4-oxo-4-(propylamino)but-2-enoate (PubChem CID 54314885) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is butyl 4-oxo-4-(propylamino)but-2-enoate.

Molecular Properties

Compound Namebutyl 4-oxo-4-(propylamino)but-2-enoate
PubChem CID54314885
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namebutyl 4-oxo-4-(propylamino)but-2-enoate
SMILESCCCCOC(=O)C=CC(=O)NCCC
InChIInChI=1S/C11H19NO3/c1-3-5-9-15-11(14)7-6-10(13)12-8-4-2/h6-7H,3-5,8-9H2,1-2H3,(H,12,13)
InChIKeySNMDTPOOFYHOKB-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of butyl 4-oxo-4-(propylamino)but-2-enoate?
The IUPAC name of butyl 4-oxo-4-(propylamino)but-2-enoate (CID 54314885) is butyl 4-oxo-4-(propylamino)but-2-enoate.
What is the SMILES notation for butyl 4-oxo-4-(propylamino)but-2-enoate?
The canonical SMILES for butyl 4-oxo-4-(propylamino)but-2-enoate is CCCCOC(=O)C=CC(=O)NCCC.
What is the InChIKey of butyl 4-oxo-4-(propylamino)but-2-enoate?
The InChIKey is SNMDTPOOFYHOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-5-9-15-11(14)7-6-10(13)12-8-4-2/h6-7H,3-5,8-9H2,1-2H3,(H,12,13).
What are the key properties of butyl 4-oxo-4-(propylamino)but-2-enoate?
butyl 4-oxo-4-(propylamino)but-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxo-4-(propylamino)but-2-enoate is sourced from PubChem (CID 54314885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).