butyl 3-butoxy-3-iminopropanoate

C11H21NO3 — CID 54152428

IUPACbutyl 3-butoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCCCC)OCCCC
InChIInChI=1S/C11H21NO3/c1-3-5-7-14-10(12)9-11(13)15-8-6-4-2/h12H,3-9H2,1-2H3/b12-10-
InChIKeyOIQRGTOSFTXGAG-BENRWUELSA-N
MW215.29 g/mol
LogP2.51
Rot. Bonds8

About butyl 3-butoxy-3-iminopropanoate

butyl 3-butoxy-3-iminopropanoate (PubChem CID 54152428) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is butyl 3-butoxy-3-iminopropanoate.

Molecular Properties

Compound Namebutyl 3-butoxy-3-iminopropanoate
PubChem CID54152428
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namebutyl 3-butoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCCCC)OCCCC
InChIInChI=1S/C11H21NO3/c1-3-5-7-14-10(12)9-11(13)15-8-6-4-2/h12H,3-9H2,1-2H3/b12-10-
InChIKeyOIQRGTOSFTXGAG-BENRWUELSA-N
XLogP2.51
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-ethoxy-3-iminopropionate hydrochloride
CID 75345
Propanoic acid, 3-ethoxy-3-imino-, ethyl ester
CID 75346
Ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate hydrochloride
CID 13451610
(1,3-Diethoxy-3-oxopropylidene)azanium chloride
CID 11171566
Ethoxycarbonylethyl acetimidate hydrochloride
CID 129761782
Carbethoxyethylacetimidate
CID 129761783
Ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
CID 13451609
1-Fluoroethyl 3-ethoxy-3-iminopropanoate
CID 20266935
Ethyl 3-fluorooxy-3-iminopropanoate
CID 142122433
Ethyl 3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
CID 255856
ethyl 2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate
CID 255857
ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
CID 98506015

Frequently Asked Questions

What is the IUPAC name of butyl 3-butoxy-3-iminopropanoate?
The IUPAC name of butyl 3-butoxy-3-iminopropanoate (CID 54152428) is butyl 3-butoxy-3-iminopropanoate.
What is the SMILES notation for butyl 3-butoxy-3-iminopropanoate?
The canonical SMILES for butyl 3-butoxy-3-iminopropanoate is [H]/N=C(/CC(=O)OCCCC)OCCCC.
What is the InChIKey of butyl 3-butoxy-3-iminopropanoate?
The InChIKey is OIQRGTOSFTXGAG-BENRWUELSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-5-7-14-10(12)9-11(13)15-8-6-4-2/h12H,3-9H2,1-2H3/b12-10-.
What are the key properties of butyl 3-butoxy-3-iminopropanoate?
butyl 3-butoxy-3-iminopropanoate has a molecular weight of 215.29 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-butoxy-3-iminopropanoate is sourced from PubChem (CID 54152428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).