ethyl 3-imino-2-propylpentanoate

C10H19NO2 — CID 90823666

IUPACethyl 3-imino-2-propylpentanoate
SMILES[H]/N=C(\CC)C(CCC)C(=O)OCC
InChIInChI=1S/C10H19NO2/c1-4-7-8(9(11)5-2)10(12)13-6-3/h8,11H,4-7H2,1-3H3/b11-9+
InChIKeyCWWZRGNUPAMGEL-PKNBQFBNSA-N
MW185.27 g/mol
LogP2.40
Rot. Bonds6

About ethyl 3-imino-2-propylpentanoate

ethyl 3-imino-2-propylpentanoate (PubChem CID 90823666) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl 3-imino-2-propylpentanoate.

Molecular Properties

Compound Nameethyl 3-imino-2-propylpentanoate
PubChem CID90823666
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl 3-imino-2-propylpentanoate
SMILES[H]/N=C(\CC)C(CCC)C(=O)OCC
InChIInChI=1S/C10H19NO2/c1-4-7-8(9(11)5-2)10(12)13-6-3/h8,11H,4-7H2,1-3H3/b11-9+
InChIKeyCWWZRGNUPAMGEL-PKNBQFBNSA-N
XLogP2.40
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-imino-2-propylpentanoate?
The IUPAC name of ethyl 3-imino-2-propylpentanoate (CID 90823666) is ethyl 3-imino-2-propylpentanoate.
What is the SMILES notation for ethyl 3-imino-2-propylpentanoate?
The canonical SMILES for ethyl 3-imino-2-propylpentanoate is [H]/N=C(\CC)C(CCC)C(=O)OCC.
What is the InChIKey of ethyl 3-imino-2-propylpentanoate?
The InChIKey is CWWZRGNUPAMGEL-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-7-8(9(11)5-2)10(12)13-6-3/h8,11H,4-7H2,1-3H3/b11-9+.
What are the key properties of ethyl 3-imino-2-propylpentanoate?
ethyl 3-imino-2-propylpentanoate has a molecular weight of 185.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-2-propylpentanoate is sourced from PubChem (CID 90823666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).