methyl 3-butyliminobutanoate

C9H17NO2 — CID 19796790

IUPACmethyl 3-butyliminobutanoate
SMILESCCCC/N=C(\C)CC(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-5-6-10-8(2)7-9(11)12-3/h4-7H2,1-3H3/b10-8+
InChIKeyHBPIFJGTMQUZIB-CSKARUKUSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds5

About methyl 3-butyliminobutanoate

methyl 3-butyliminobutanoate (PubChem CID 19796790) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 3-butyliminobutanoate.

Molecular Properties

Compound Namemethyl 3-butyliminobutanoate
PubChem CID19796790
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 3-butyliminobutanoate
SMILESCCCC/N=C(\C)CC(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-5-6-10-8(2)7-9(11)12-3/h4-7H2,1-3H3/b10-8+
InChIKeyHBPIFJGTMQUZIB-CSKARUKUSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
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

Ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethylimino]butanoate
CID 329421
Ethyl 3-propan-2-yliminobutanoate
CID 90808573
Methyl 2-fluoro-3-methyliminobutanoate
CID 137426867
Methyl 3-methyliminobutanoate
CID 6933507
Ethyl (2E)-2-(butylimino)propanoate
CID 12330082
Ethyl 3-(methylimino)butanoate
CID 12399140
Pentyl 3-butyliminobutanoate
CID 19796778
Ethyl 3-butyliminobutanoate
CID 19796780
Propyl 3-butyliminobutanoate
CID 19796782
Ethyl 3-pentyliminobutanoate
CID 19796783
Butyl 3-hexyliminobutanoate
CID 19796786
Methyl 3-pentyliminobutanoate
CID 19796788

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyliminobutanoate?
The IUPAC name of methyl 3-butyliminobutanoate (CID 19796790) is methyl 3-butyliminobutanoate.
What is the SMILES notation for methyl 3-butyliminobutanoate?
The canonical SMILES for methyl 3-butyliminobutanoate is CCCC/N=C(\C)CC(=O)OC.
What is the InChIKey of methyl 3-butyliminobutanoate?
The InChIKey is HBPIFJGTMQUZIB-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-10-8(2)7-9(11)12-3/h4-7H2,1-3H3/b10-8+.
What are the key properties of methyl 3-butyliminobutanoate?
methyl 3-butyliminobutanoate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyliminobutanoate is sourced from PubChem (CID 19796790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).