ethyl 3-imino-2,4,4-trimethylpentanoate

C10H19NO2 — CID 57046938

IUPACethyl 3-imino-2,4,4-trimethylpentanoate
SMILES[H]/N=C(\C(C)C(=O)OCC)C(C)(C)C
InChIInChI=1S/C10H19NO2/c1-6-13-9(12)7(2)8(11)10(3,4)5/h7,11H,6H2,1-5H3/b11-8+
InChIKeyANPZOFJPKXRODG-DHZHZOJOSA-N
MW185.27 g/mol
LogP2.25
Rot. Bonds3

About ethyl 3-imino-2,4,4-trimethylpentanoate

ethyl 3-imino-2,4,4-trimethylpentanoate (PubChem CID 57046938) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl 3-imino-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Nameethyl 3-imino-2,4,4-trimethylpentanoate
PubChem CID57046938
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl 3-imino-2,4,4-trimethylpentanoate
SMILES[H]/N=C(\C(C)C(=O)OCC)C(C)(C)C
InChIInChI=1S/C10H19NO2/c1-6-13-9(12)7(2)8(11)10(3,4)5/h7,11H,6H2,1-5H3/b11-8+
InChIKeyANPZOFJPKXRODG-DHZHZOJOSA-N
XLogP2.25
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-ethyl-2-iminopentanoate
CID 57118574
Ethyl 3-fluoro-2-imino-4-methylpentanoate
CID 174619131
Methyl 2-imino-3,3,4-trimethylpentanoate
CID 11745081
ethyl (3E)-3-methoxyimino-4,4-dimethylpentanoate
CID 164673152
Butanoic acid, 2-ethyl-3-imino-, ethyl ester
CID 12399155
Methyl 2-imino-4-methylpentanoate
CID 16184520
Ethyl 3-imino-4-methylpentanoate
CID 21426789
Methyl 3-imino-2-methylpentanoate
CID 53872385
2,2-Dimethylpropyl 3-iminobutanoate
CID 53933428
2-Trimethylsilylethyl 3-imino-4-methylpentanoate
CID 53953140
Butyl 3-iminopentanoate
CID 54158789
3,3-Dimethylbutyl 3-iminobutanoate
CID 54201171

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imino-2,4,4-trimethylpentanoate?
The IUPAC name of ethyl 3-imino-2,4,4-trimethylpentanoate (CID 57046938) is ethyl 3-imino-2,4,4-trimethylpentanoate.
What is the SMILES notation for ethyl 3-imino-2,4,4-trimethylpentanoate?
The canonical SMILES for ethyl 3-imino-2,4,4-trimethylpentanoate is [H]/N=C(\C(C)C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 3-imino-2,4,4-trimethylpentanoate?
The InChIKey is ANPZOFJPKXRODG-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H19NO2/c1-6-13-9(12)7(2)8(11)10(3,4)5/h7,11H,6H2,1-5H3/b11-8+.
What are the key properties of ethyl 3-imino-2,4,4-trimethylpentanoate?
ethyl 3-imino-2,4,4-trimethylpentanoate has a molecular weight of 185.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-2,4,4-trimethylpentanoate is sourced from PubChem (CID 57046938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).