propan-2-yl 3-butyliminobutanoate

C11H21NO2 — CID 54151810

IUPACpropan-2-yl 3-butyliminobutanoate
SMILESCCCC/N=C(\C)CC(=O)OC(C)C
InChIInChI=1S/C11H21NO2/c1-5-6-7-12-10(4)8-11(13)14-9(2)3/h9H,5-8H2,1-4H3/b12-10+
InChIKeyOIGSLMUFAOHFND-ZRDIBKRKSA-N
MW199.29 g/mol
LogP2.59
Rot. Bonds6

About propan-2-yl 3-butyliminobutanoate

propan-2-yl 3-butyliminobutanoate (PubChem CID 54151810) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is propan-2-yl 3-butyliminobutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-butyliminobutanoate
PubChem CID54151810
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namepropan-2-yl 3-butyliminobutanoate
SMILESCCCC/N=C(\C)CC(=O)OC(C)C
InChIInChI=1S/C11H21NO2/c1-5-6-7-12-10(4)8-11(13)14-9(2)3/h9H,5-8H2,1-4H3/b12-10+
InChIKeyOIGSLMUFAOHFND-ZRDIBKRKSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.59
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
Propan-2-yl 4,4,4-trifluoro-3-methyliminobutanoate
CID 53773276
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
Butyl 3-pentyliminobutanoate
CID 19796789

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-butyliminobutanoate?
The IUPAC name of propan-2-yl 3-butyliminobutanoate (CID 54151810) is propan-2-yl 3-butyliminobutanoate.
What is the SMILES notation for propan-2-yl 3-butyliminobutanoate?
The canonical SMILES for propan-2-yl 3-butyliminobutanoate is CCCC/N=C(\C)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-butyliminobutanoate?
The InChIKey is OIGSLMUFAOHFND-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-6-7-12-10(4)8-11(13)14-9(2)3/h9H,5-8H2,1-4H3/b12-10+.
What are the key properties of propan-2-yl 3-butyliminobutanoate?
propan-2-yl 3-butyliminobutanoate has a molecular weight of 199.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-butyliminobutanoate is sourced from PubChem (CID 54151810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).