ethyl 2-methylimino-4-oxohexanoate

C9H15NO3 — CID 23397407

IUPACethyl 2-methylimino-4-oxohexanoate
SMILESCCOC(=O)/C(CC(=O)CC)=N/C
InChIInChI=1S/C9H15NO3/c1-4-7(11)6-8(10-3)9(12)13-5-2/h4-6H2,1-3H3/b10-8+
InChIKeyRCBPNVUGTQFLSN-CSKARUKUSA-N
MW185.22 g/mol
LogP0.99
Rot. Bonds5

About ethyl 2-methylimino-4-oxohexanoate

ethyl 2-methylimino-4-oxohexanoate (PubChem CID 23397407) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 2-methylimino-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-methylimino-4-oxohexanoate
PubChem CID23397407
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 2-methylimino-4-oxohexanoate
SMILESCCOC(=O)/C(CC(=O)CC)=N/C
InChIInChI=1S/C9H15NO3/c1-4-7(11)6-8(10-3)9(12)13-5-2/h4-6H2,1-3H3/b10-8+
InChIKeyRCBPNVUGTQFLSN-CSKARUKUSA-N
XLogP0.99
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
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 ethyl 2-methylimino-4-oxohexanoate?
The IUPAC name of ethyl 2-methylimino-4-oxohexanoate (CID 23397407) is ethyl 2-methylimino-4-oxohexanoate.
What is the SMILES notation for ethyl 2-methylimino-4-oxohexanoate?
The canonical SMILES for ethyl 2-methylimino-4-oxohexanoate is CCOC(=O)/C(CC(=O)CC)=N/C.
What is the InChIKey of ethyl 2-methylimino-4-oxohexanoate?
The InChIKey is RCBPNVUGTQFLSN-CSKARUKUSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-7(11)6-8(10-3)9(12)13-5-2/h4-6H2,1-3H3/b10-8+.
What are the key properties of ethyl 2-methylimino-4-oxohexanoate?
ethyl 2-methylimino-4-oxohexanoate has a molecular weight of 185.22 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylimino-4-oxohexanoate is sourced from PubChem (CID 23397407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).