ethyl 3-butylimino-2-methylpropanoate

C10H19NO2 — CID 57183521

IUPACethyl 3-butylimino-2-methylpropanoate
SMILESCCCC/N=C/C(C)C(=O)OCC
InChIInChI=1S/C10H19NO2/c1-4-6-7-11-8-9(3)10(12)13-5-2/h8-9H,4-7H2,1-3H3/b11-8+
InChIKeyVSSHEXGSKFHSPL-DHZHZOJOSA-N
MW185.27 g/mol
LogP2.06
Rot. Bonds6

About ethyl 3-butylimino-2-methylpropanoate

ethyl 3-butylimino-2-methylpropanoate (PubChem CID 57183521) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl 3-butylimino-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-butylimino-2-methylpropanoate
PubChem CID57183521
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl 3-butylimino-2-methylpropanoate
SMILESCCCC/N=C/C(C)C(=O)OCC
InChIInChI=1S/C10H19NO2/c1-4-6-7-11-8-9(3)10(12)13-5-2/h8-9H,4-7H2,1-3H3/b11-8+
InChIKeyVSSHEXGSKFHSPL-DHZHZOJOSA-N
XLogP2.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-(heptyldiazenyl)propanoate
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propyl 3-tert-butylimino-2-methylpropanoate
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ethyl 2-methylhexa-3,4-dienoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butylimino-2-methylpropanoate?
The IUPAC name of ethyl 3-butylimino-2-methylpropanoate (CID 57183521) is ethyl 3-butylimino-2-methylpropanoate.
What is the SMILES notation for ethyl 3-butylimino-2-methylpropanoate?
The canonical SMILES for ethyl 3-butylimino-2-methylpropanoate is CCCC/N=C/C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-butylimino-2-methylpropanoate?
The InChIKey is VSSHEXGSKFHSPL-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-6-7-11-8-9(3)10(12)13-5-2/h8-9H,4-7H2,1-3H3/b11-8+.
What are the key properties of ethyl 3-butylimino-2-methylpropanoate?
ethyl 3-butylimino-2-methylpropanoate has a molecular weight of 185.27 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butylimino-2-methylpropanoate is sourced from PubChem (CID 57183521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).