butanoyl 4-butanoyloxy-4-iminobutanoate

C12H19NO5 — CID 22025828

IUPACbutanoyl 4-butanoyloxy-4-iminobutanoate
SMILES[H]/N=C(/CCC(=O)OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C12H19NO5/c1-3-5-10(14)17-9(13)7-8-12(16)18-11(15)6-4-2/h13H,3-8H2,1-2H3/b13-9-
InChIKeyGQFXNCNSNZABHI-LCYFTJDESA-N
MW257.29 g/mol
LogP1.96
Rot. Bonds7

About butanoyl 4-butanoyloxy-4-iminobutanoate

butanoyl 4-butanoyloxy-4-iminobutanoate (PubChem CID 22025828) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is butanoyl 4-butanoyloxy-4-iminobutanoate.

Molecular Properties

Compound Namebutanoyl 4-butanoyloxy-4-iminobutanoate
PubChem CID22025828
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namebutanoyl 4-butanoyloxy-4-iminobutanoate
SMILES[H]/N=C(/CCC(=O)OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C12H19NO5/c1-3-5-10(14)17-9(13)7-8-12(16)18-11(15)6-4-2/h13H,3-8H2,1-2H3/b13-9-
InChIKeyGQFXNCNSNZABHI-LCYFTJDESA-N
XLogP1.96
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanoyl 4-butanoyloxy-4-iminobutanoate?
The IUPAC name of butanoyl 4-butanoyloxy-4-iminobutanoate (CID 22025828) is butanoyl 4-butanoyloxy-4-iminobutanoate.
What is the SMILES notation for butanoyl 4-butanoyloxy-4-iminobutanoate?
The canonical SMILES for butanoyl 4-butanoyloxy-4-iminobutanoate is [H]/N=C(/CCC(=O)OC(=O)CCC)OC(=O)CCC.
What is the InChIKey of butanoyl 4-butanoyloxy-4-iminobutanoate?
The InChIKey is GQFXNCNSNZABHI-LCYFTJDESA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-5-10(14)17-9(13)7-8-12(16)18-11(15)6-4-2/h13H,3-8H2,1-2H3/b13-9-.
What are the key properties of butanoyl 4-butanoyloxy-4-iminobutanoate?
butanoyl 4-butanoyloxy-4-iminobutanoate has a molecular weight of 257.29 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 4-butanoyloxy-4-iminobutanoate is sourced from PubChem (CID 22025828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).