prop-2-enyl 6-amino-6-oxohexanoate

C9H15NO3 — CID 56638017

IUPACprop-2-enyl 6-amino-6-oxohexanoate
SMILESC=CCOC(=O)CCCCC(N)=O
InChIInChI=1S/C9H15NO3/c1-2-7-13-9(12)6-4-3-5-8(10)11/h2H,1,3-7H2,(H2,10,11)
InChIKeyZIOMDRYSKLSORY-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.76
Rot. Bonds7

About prop-2-enyl 6-amino-6-oxohexanoate

prop-2-enyl 6-amino-6-oxohexanoate (PubChem CID 56638017) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is prop-2-enyl 6-amino-6-oxohexanoate.

Molecular Properties

Compound Nameprop-2-enyl 6-amino-6-oxohexanoate
PubChem CID56638017
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameprop-2-enyl 6-amino-6-oxohexanoate
SMILESC=CCOC(=O)CCCCC(N)=O
InChIInChI=1S/C9H15NO3/c1-2-7-13-9(12)6-4-3-5-8(10)11/h2H,1,3-7H2,(H2,10,11)
InChIKeyZIOMDRYSKLSORY-UHFFFAOYSA-N
XLogP0.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
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 prop-2-enyl 6-amino-6-oxohexanoate?
The IUPAC name of prop-2-enyl 6-amino-6-oxohexanoate (CID 56638017) is prop-2-enyl 6-amino-6-oxohexanoate.
What is the SMILES notation for prop-2-enyl 6-amino-6-oxohexanoate?
The canonical SMILES for prop-2-enyl 6-amino-6-oxohexanoate is C=CCOC(=O)CCCCC(N)=O.
What is the InChIKey of prop-2-enyl 6-amino-6-oxohexanoate?
The InChIKey is ZIOMDRYSKLSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-7-13-9(12)6-4-3-5-8(10)11/h2H,1,3-7H2,(H2,10,11).
What are the key properties of prop-2-enyl 6-amino-6-oxohexanoate?
prop-2-enyl 6-amino-6-oxohexanoate has a molecular weight of 185.22 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-amino-6-oxohexanoate is sourced from PubChem (CID 56638017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).