ethyl 3-butyliminopropanoate

C9H17NO2 — CID 54181998

IUPACethyl 3-butyliminopropanoate
SMILESCCCC/N=C/CC(=O)OCC
InChIInChI=1S/C9H17NO2/c1-3-5-7-10-8-6-9(11)12-4-2/h8H,3-7H2,1-2H3/b10-8+
InChIKeyPCLKBKVUEMNPPX-CSKARUKUSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds6

About ethyl 3-butyliminopropanoate

ethyl 3-butyliminopropanoate (PubChem CID 54181998) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 3-butyliminopropanoate.

Molecular Properties

Compound Nameethyl 3-butyliminopropanoate
PubChem CID54181998
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 3-butyliminopropanoate
SMILESCCCC/N=C/CC(=O)OCC
InChIInChI=1S/C9H17NO2/c1-3-5-7-10-8-6-9(11)12-4-2/h8H,3-7H2,1-2H3/b10-8+
InChIKeyPCLKBKVUEMNPPX-CSKARUKUSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

Methyl 3-ethyliminopropanoate
CID 7054794
Ethyl 3-ethyliminopropanoate
CID 7838994
Ethyl (2E)-2-(butylimino)propanoate
CID 12330082
Ethyl 3-methyliminopropanoate
CID 18322596
Methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate
CID 18322598
Ethyl 3-butyliminobutanoate
CID 19796780
Propyl 3-butyliminobutanoate
CID 19796782
Butyl 3-butyliminobutanoate
CID 19796792
Ethyl 3-cyclopropyliminopropanoate
CID 54072714
ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate
CID 54160225
Ethyl 3-(1-acetyloxypropan-2-ylimino)propanoate
CID 54160226
Ethyl 2-methyl-3-methyliminopropanoate
CID 57007445

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyliminopropanoate?
The IUPAC name of ethyl 3-butyliminopropanoate (CID 54181998) is ethyl 3-butyliminopropanoate.
What is the SMILES notation for ethyl 3-butyliminopropanoate?
The canonical SMILES for ethyl 3-butyliminopropanoate is CCCC/N=C/CC(=O)OCC.
What is the InChIKey of ethyl 3-butyliminopropanoate?
The InChIKey is PCLKBKVUEMNPPX-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-7-10-8-6-9(11)12-4-2/h8H,3-7H2,1-2H3/b10-8+.
What are the key properties of ethyl 3-butyliminopropanoate?
ethyl 3-butyliminopropanoate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyliminopropanoate is sourced from PubChem (CID 54181998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).