[2-(propylideneamino)acetyl] hexanoate

C11H19NO3 — CID 141083107

IUPAC[2-(propylideneamino)acetyl] hexanoate
SMILESCC/C=N/CC(=O)OC(=O)CCCCC
InChIInChI=1S/C11H19NO3/c1-3-5-6-7-10(13)15-11(14)9-12-8-4-2/h8H,3-7,9H2,1-2H3/b12-8+
InChIKeyMPFXRCMZEQOAOR-XYOKQWHBSA-N
MW213.28 g/mol
LogP2.12
Rot. Bonds7

About [2-(propylideneamino)acetyl] hexanoate

[2-(propylideneamino)acetyl] hexanoate (PubChem CID 141083107) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is [2-(propylideneamino)acetyl] hexanoate.

Molecular Properties

Compound Name[2-(propylideneamino)acetyl] hexanoate
PubChem CID141083107
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name[2-(propylideneamino)acetyl] hexanoate
SMILESCC/C=N/CC(=O)OC(=O)CCCCC
InChIInChI=1S/C11H19NO3/c1-3-5-6-7-10(13)15-11(14)9-12-8-4-2/h8H,3-7,9H2,1-2H3/b12-8+
InChIKeyMPFXRCMZEQOAOR-XYOKQWHBSA-N
XLogP2.12
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(propylideneamino)acetyl] hexanoate?
The IUPAC name of [2-(propylideneamino)acetyl] hexanoate (CID 141083107) is [2-(propylideneamino)acetyl] hexanoate.
What is the SMILES notation for [2-(propylideneamino)acetyl] hexanoate?
The canonical SMILES for [2-(propylideneamino)acetyl] hexanoate is CC/C=N/CC(=O)OC(=O)CCCCC.
What is the InChIKey of [2-(propylideneamino)acetyl] hexanoate?
The InChIKey is MPFXRCMZEQOAOR-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-5-6-7-10(13)15-11(14)9-12-8-4-2/h8H,3-7,9H2,1-2H3/b12-8+.
What are the key properties of [2-(propylideneamino)acetyl] hexanoate?
[2-(propylideneamino)acetyl] hexanoate has a molecular weight of 213.28 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propylideneamino)acetyl] hexanoate is sourced from PubChem (CID 141083107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).