ethyl 3-imino-2-methylheptanoate

C10H19NO2 — CID 57053302

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

About ethyl 3-imino-2-methylheptanoate

ethyl 3-imino-2-methylheptanoate (PubChem CID 57053302) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl 3-imino-2-methylheptanoate.

Molecular Properties

Compound Nameethyl 3-imino-2-methylheptanoate
PubChem CID57053302
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl 3-imino-2-methylheptanoate
SMILES[H]/N=C(\CCCC)C(C)C(=O)OCC
InChIInChI=1S/C10H19NO2/c1-4-6-7-9(11)8(3)10(12)13-5-2/h8,11H,4-7H2,1-3H3/b11-9+
InChIKeyUAIQFFYXPFQZAT-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-methylheptanoate?
The IUPAC name of ethyl 3-imino-2-methylheptanoate (CID 57053302) is ethyl 3-imino-2-methylheptanoate.
What is the SMILES notation for ethyl 3-imino-2-methylheptanoate?
The canonical SMILES for ethyl 3-imino-2-methylheptanoate is [H]/N=C(\CCCC)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-imino-2-methylheptanoate?
The InChIKey is UAIQFFYXPFQZAT-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-6-7-9(11)8(3)10(12)13-5-2/h8,11H,4-7H2,1-3H3/b11-9+.
What are the key properties of ethyl 3-imino-2-methylheptanoate?
ethyl 3-imino-2-methylheptanoate 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-methylheptanoate is sourced from PubChem (CID 57053302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).