ethyl 3-imino-2,5-dimethylhexanoate

C10H19NO2 — CID 123585946

IUPACethyl 3-imino-2,5-dimethylhexanoate
SMILES[H]/N=C(\CC(C)C)C(C)C(=O)OCC
InChIInChI=1S/C10H19NO2/c1-5-13-10(12)8(4)9(11)6-7(2)3/h7-8,11H,5-6H2,1-4H3/b11-9+
InChIKeyKYHZVWMUBWOYFK-PKNBQFBNSA-N
MW185.27 g/mol
LogP2.25
Rot. Bonds5

About ethyl 3-imino-2,5-dimethylhexanoate

ethyl 3-imino-2,5-dimethylhexanoate (PubChem CID 123585946) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl 3-imino-2,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 3-imino-2,5-dimethylhexanoate
PubChem CID123585946
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl 3-imino-2,5-dimethylhexanoate
SMILES[H]/N=C(\CC(C)C)C(C)C(=O)OCC
InChIInChI=1S/C10H19NO2/c1-5-13-10(12)8(4)9(11)6-7(2)3/h7-8,11H,5-6H2,1-4H3/b11-9+
InChIKeyKYHZVWMUBWOYFK-PKNBQFBNSA-N
XLogP2.25
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 2-cyano-4-ethyl-3-iminohexanoate
CID 90862001
Ethyl 2-diazo-5-methylhexanoate
CID 74932000
Diethyl 2,5-dicyano-3,4-diiminohexanedioate
CID 240018
Ethyl 3-imino-4-methylpentanoate
CID 21426789
Ethyl 3-iminohexanoate
CID 21426807
Ethyl 2-iminocyclopentanecarboxylate
CID 23344256
ethyl 2-(C-ethoxycarbonimidoyl)hexanoate
CID 53726569
Hexyl 3-iminobutanoate
CID 53983404
Methyl 3-imino-6-methoxyhexanoate
CID 54113202
2-Methoxyethyl 3-iminohexanoate
CID 54191780
Ethyl 3-imino-2-methylpentanoate
CID 54308795

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imino-2,5-dimethylhexanoate?
The IUPAC name of ethyl 3-imino-2,5-dimethylhexanoate (CID 123585946) is ethyl 3-imino-2,5-dimethylhexanoate.
What is the SMILES notation for ethyl 3-imino-2,5-dimethylhexanoate?
The canonical SMILES for ethyl 3-imino-2,5-dimethylhexanoate is [H]/N=C(\CC(C)C)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-imino-2,5-dimethylhexanoate?
The InChIKey is KYHZVWMUBWOYFK-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-13-10(12)8(4)9(11)6-7(2)3/h7-8,11H,5-6H2,1-4H3/b11-9+.
What are the key properties of ethyl 3-imino-2,5-dimethylhexanoate?
ethyl 3-imino-2,5-dimethylhexanoate has a molecular weight of 185.27 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-2,5-dimethylhexanoate is sourced from PubChem (CID 123585946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).