butyl 2-methanimidoylbutanoate

C9H17NO2 — CID 118480969

IUPACbutyl 2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)OCCCC
InChIInChI=1S/C9H17NO2/c1-3-5-6-12-9(11)8(4-2)7-10/h7-8,10H,3-6H2,1-2H3/b10-7+
InChIKeyZOACFSZLJAISKG-JXMROGBWSA-N
MW171.24 g/mol
LogP2.01
Rot. Bonds6

About butyl 2-methanimidoylbutanoate

butyl 2-methanimidoylbutanoate (PubChem CID 118480969) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is butyl 2-methanimidoylbutanoate.

Molecular Properties

Compound Namebutyl 2-methanimidoylbutanoate
PubChem CID118480969
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namebutyl 2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)OCCCC
InChIInChI=1S/C9H17NO2/c1-3-5-6-12-9(11)8(4-2)7-10/h7-8,10H,3-6H2,1-2H3/b10-7+
InChIKeyZOACFSZLJAISKG-JXMROGBWSA-N
XLogP2.01
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethoxycarbonylpropio amide
CID 53757951
Ethyl 3-imino-2-methylpropanoate
CID 54550112
(3-Imino-2,2-dimethylpropyl) 2-methylpropanoate
CID 23064745
Butyl 3-imino-2-methylpropanoate
CID 53647701
Butyl 2-cyano-3-iminopropanoate
CID 53970772
Ethyl 2-methanimidoyl-3-methylbutanoate
CID 54079362
Butyl 3-iminopropanoate
CID 54567354
Hexyl 3-imino-2-methylpropanoate
CID 57044155
Propyl 3-imino-2-methylpropanoate
CID 57167242
Ethyl 5-imino-4-methylpentanoate
CID 88419760
Ethyl 2-methanimidoylbutanoate
CID 90815324
(2-Ethoxycarbonyl-3-iminobutylidene)-dimethylazanium
CID 91089059

Frequently Asked Questions

What is the IUPAC name of butyl 2-methanimidoylbutanoate?
The IUPAC name of butyl 2-methanimidoylbutanoate (CID 118480969) is butyl 2-methanimidoylbutanoate.
What is the SMILES notation for butyl 2-methanimidoylbutanoate?
The canonical SMILES for butyl 2-methanimidoylbutanoate is [H]/N=C/C(CC)C(=O)OCCCC.
What is the InChIKey of butyl 2-methanimidoylbutanoate?
The InChIKey is ZOACFSZLJAISKG-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-6-12-9(11)8(4-2)7-10/h7-8,10H,3-6H2,1-2H3/b10-7+.
What are the key properties of butyl 2-methanimidoylbutanoate?
butyl 2-methanimidoylbutanoate has a molecular weight of 171.24 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methanimidoylbutanoate is sourced from PubChem (CID 118480969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).