ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate

C9H17NO3 — CID 134890945

IUPACethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate
SMILESCCOC(=O)C(/C(C)=N/O)C(C)C
InChIInChI=1S/C9H17NO3/c1-5-13-9(11)8(6(2)3)7(4)10-12/h6,8,12H,5H2,1-4H3/b10-7+
InChIKeyHSKVXSYQLAWYIY-JXMROGBWSA-N
MW187.24 g/mol
LogP1.67
Rot. Bonds4

About ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate

ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate (PubChem CID 134890945) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate
PubChem CID134890945
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate
SMILESCCOC(=O)C(/C(C)=N/O)C(C)C
InChIInChI=1S/C9H17NO3/c1-5-13-9(11)8(6(2)3)7(4)10-12/h6,8,12H,5H2,1-4H3/b10-7+
InChIKeyHSKVXSYQLAWYIY-JXMROGBWSA-N
XLogP1.67
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate (CID 134890945) is ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate is CCOC(=O)C(/C(C)=N/O)C(C)C.
What is the InChIKey of ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate?
The InChIKey is HSKVXSYQLAWYIY-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-13-9(11)8(6(2)3)7(4)10-12/h6,8,12H,5H2,1-4H3/b10-7+.
What are the key properties of ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate?
ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate has a molecular weight of 187.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methylbutanoate is sourced from PubChem (CID 134890945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).