[2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate

C12H21NO3 — CID 142208484

IUPAC[2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate
SMILESCCCC/C=C/CN(C)C(=O)COC(C)=O
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-8-9-13(3)12(15)10-16-11(2)14/h7-8H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyFBOVXVAWQYLLET-BQYQJAHWSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds7

About [2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate

[2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate (PubChem CID 142208484) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate
PubChem CID142208484
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate
SMILESCCCC/C=C/CN(C)C(=O)COC(C)=O
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-8-9-13(3)12(15)10-16-11(2)14/h7-8H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyFBOVXVAWQYLLET-BQYQJAHWSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate (CID 142208484) is [2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate is CCCC/C=C/CN(C)C(=O)COC(C)=O.
What is the InChIKey of [2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate?
The InChIKey is FBOVXVAWQYLLET-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-6-7-8-9-13(3)12(15)10-16-11(2)14/h7-8H,4-6,9-10H2,1-3H3/b8-7+.
What are the key properties of [2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate?
[2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate has a molecular weight of 227.30 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-hept-2-enyl]-methylamino]-2-oxoethyl] acetate is sourced from PubChem (CID 142208484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).