ethyl 3-propan-2-yliminobutanoate

C9H17NO2 — CID 90808573

IUPACethyl 3-propan-2-yliminobutanoate
SMILESCCOC(=O)C/C(C)=N/C(C)C
InChIInChI=1S/C9H17NO2/c1-5-12-9(11)6-8(4)10-7(2)3/h7H,5-6H2,1-4H3/b10-8+
InChIKeyYBFKUVGCHSBALG-CSKARUKUSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds4

About ethyl 3-propan-2-yliminobutanoate

ethyl 3-propan-2-yliminobutanoate (PubChem CID 90808573) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 3-propan-2-yliminobutanoate.

Molecular Properties

Compound Nameethyl 3-propan-2-yliminobutanoate
PubChem CID90808573
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 3-propan-2-yliminobutanoate
SMILESCCOC(=O)C/C(C)=N/C(C)C
InChIInChI=1S/C9H17NO2/c1-5-12-9(11)6-8(4)10-7(2)3/h7H,5-6H2,1-4H3/b10-8+
InChIKeyYBFKUVGCHSBALG-CSKARUKUSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propan-2-yliminobutanoate?
The IUPAC name of ethyl 3-propan-2-yliminobutanoate (CID 90808573) is ethyl 3-propan-2-yliminobutanoate.
What is the SMILES notation for ethyl 3-propan-2-yliminobutanoate?
The canonical SMILES for ethyl 3-propan-2-yliminobutanoate is CCOC(=O)C/C(C)=N/C(C)C.
What is the InChIKey of ethyl 3-propan-2-yliminobutanoate?
The InChIKey is YBFKUVGCHSBALG-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-12-9(11)6-8(4)10-7(2)3/h7H,5-6H2,1-4H3/b10-8+.
What are the key properties of ethyl 3-propan-2-yliminobutanoate?
ethyl 3-propan-2-yliminobutanoate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yliminobutanoate is sourced from PubChem (CID 90808573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).