Ethyl 3-butyliminobutanoate

C10H19NO2 — CID 19796780

IUPACethyl 3-butyliminobutanoate
SMILESCCCCN=C(C)CC(=O)OCC
InChIInChI=1S/C10H19NO2/c1-4-6-7-11-9(3)8-10(12)13-5-2/h4-8H2,1-3H3
InChIKeyUMDRHPWFCWWISQ-UHFFFAOYSA-N
MW185.26 g/mol
LogP1.70
Rot. Bonds7

About Ethyl 3-butyliminobutanoate

Ethyl 3-butyliminobutanoate (PubChem CID 19796780) has the molecular formula C10H19NO2 and a molecular weight of 185.26 g/mol. Its IUPAC name is ethyl 3-butyliminobutanoate.

Molecular Properties

Compound NameEthyl 3-butyliminobutanoate
PubChem CID19796780
Molecular FormulaC10H19NO2
Molecular Weight185.26 g/mol
Exact Mass185.14
IUPAC Nameethyl 3-butyliminobutanoate
SMILESCCCCN=C(C)CC(=O)OCC
InChIInChI=1S/C10H19NO2/c1-4-6-7-11-9(3)8-10(12)13-5-2/h4-8H2,1-3H3
InChIKeyUMDRHPWFCWWISQ-UHFFFAOYSA-N
XLogP1.70
TPSA38.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity176

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.26
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-butyliminobutanoate?
The IUPAC name of Ethyl 3-butyliminobutanoate (CID 19796780) is ethyl 3-butyliminobutanoate.
What is the SMILES notation for Ethyl 3-butyliminobutanoate?
The canonical SMILES for Ethyl 3-butyliminobutanoate is CCCCN=C(C)CC(=O)OCC.
What is the InChIKey of Ethyl 3-butyliminobutanoate?
The InChIKey is UMDRHPWFCWWISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-6-7-11-9(3)8-10(12)13-5-2/h4-8H2,1-3H3.
What are the key properties of Ethyl 3-butyliminobutanoate?
Ethyl 3-butyliminobutanoate has a molecular weight of 185.26 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-butyliminobutanoate is sourced from PubChem (CID 19796780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).