ethyl 2-methylidene-3-methyliminopentanoate

C9H15NO2 — CID 166091468

IUPACethyl 2-methylidene-3-methyliminopentanoate
SMILESC=C(C(=O)OCC)/C(CC)=N/C
InChIInChI=1S/C9H15NO2/c1-5-8(10-4)7(3)9(11)12-6-2/h3,5-6H2,1-2,4H3/b10-8+
InChIKeyCKZLSYXNSAMZOZ-CSKARUKUSA-N
MW169.22 g/mol
LogP1.59
Rot. Bonds4

About ethyl 2-methylidene-3-methyliminopentanoate

ethyl 2-methylidene-3-methyliminopentanoate (PubChem CID 166091468) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl 2-methylidene-3-methyliminopentanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-methyliminopentanoate
PubChem CID166091468
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl 2-methylidene-3-methyliminopentanoate
SMILESC=C(C(=O)OCC)/C(CC)=N/C
InChIInChI=1S/C9H15NO2/c1-5-8(10-4)7(3)9(11)12-6-2/h3,5-6H2,1-2,4H3/b10-8+
InChIKeyCKZLSYXNSAMZOZ-CSKARUKUSA-N
XLogP1.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-3-methyliminopentanoate?
The IUPAC name of ethyl 2-methylidene-3-methyliminopentanoate (CID 166091468) is ethyl 2-methylidene-3-methyliminopentanoate.
What is the SMILES notation for ethyl 2-methylidene-3-methyliminopentanoate?
The canonical SMILES for ethyl 2-methylidene-3-methyliminopentanoate is C=C(C(=O)OCC)/C(CC)=N/C.
What is the InChIKey of ethyl 2-methylidene-3-methyliminopentanoate?
The InChIKey is CKZLSYXNSAMZOZ-CSKARUKUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-8(10-4)7(3)9(11)12-6-2/h3,5-6H2,1-2,4H3/b10-8+.
What are the key properties of ethyl 2-methylidene-3-methyliminopentanoate?
ethyl 2-methylidene-3-methyliminopentanoate has a molecular weight of 169.22 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-methyliminopentanoate is sourced from PubChem (CID 166091468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).