methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate

C9H17NO3 — CID 23261077

IUPACmethyl 2-ethyl-3-(2-hydroxyethylimino)butanoate
SMILESCCC(C(=O)OC)/C(C)=N/CCO
InChIInChI=1S/C9H17NO3/c1-4-8(9(12)13-3)7(2)10-5-6-11/h8,11H,4-6H2,1-3H3/b10-7+
InChIKeyCDHYINFXMBVRLK-JXMROGBWSA-N
MW187.24 g/mol
LogP0.64
Rot. Bonds5

About methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate

methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate (PubChem CID 23261077) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-3-(2-hydroxyethylimino)butanoate
PubChem CID23261077
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-ethyl-3-(2-hydroxyethylimino)butanoate
SMILESCCC(C(=O)OC)/C(C)=N/CCO
InChIInChI=1S/C9H17NO3/c1-4-8(9(12)13-3)7(2)10-5-6-11/h8,11H,4-6H2,1-3H3/b10-7+
InChIKeyCDHYINFXMBVRLK-JXMROGBWSA-N
XLogP0.64
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate?
The IUPAC name of methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate (CID 23261077) is methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate.
What is the SMILES notation for methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate?
The canonical SMILES for methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate is CCC(C(=O)OC)/C(C)=N/CCO.
What is the InChIKey of methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate?
The InChIKey is CDHYINFXMBVRLK-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-8(9(12)13-3)7(2)10-5-6-11/h8,11H,4-6H2,1-3H3/b10-7+.
What are the key properties of methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate?
methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate has a molecular weight of 187.24 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate is sourced from PubChem (CID 23261077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).