heptyl 5-amino-2-oxopentanoate

C12H23NO3 — CID 140983646

IUPACheptyl 5-amino-2-oxopentanoate
SMILESCCCCCCCOC(=O)C(=O)CCCN
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-10-16-12(15)11(14)8-7-9-13/h2-10,13H2,1H3
InChIKeyVMGLQSOULXSRES-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.81
Rot. Bonds10

About heptyl 5-amino-2-oxopentanoate

heptyl 5-amino-2-oxopentanoate (PubChem CID 140983646) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is heptyl 5-amino-2-oxopentanoate.

Molecular Properties

Compound Nameheptyl 5-amino-2-oxopentanoate
PubChem CID140983646
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameheptyl 5-amino-2-oxopentanoate
SMILESCCCCCCCOC(=O)C(=O)CCCN
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-10-16-12(15)11(14)8-7-9-13/h2-10,13H2,1H3
InChIKeyVMGLQSOULXSRES-UHFFFAOYSA-N
XLogP1.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 5-amino-2-oxopentanoate?
The IUPAC name of heptyl 5-amino-2-oxopentanoate (CID 140983646) is heptyl 5-amino-2-oxopentanoate.
What is the SMILES notation for heptyl 5-amino-2-oxopentanoate?
The canonical SMILES for heptyl 5-amino-2-oxopentanoate is CCCCCCCOC(=O)C(=O)CCCN.
What is the InChIKey of heptyl 5-amino-2-oxopentanoate?
The InChIKey is VMGLQSOULXSRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-3-4-5-6-10-16-12(15)11(14)8-7-9-13/h2-10,13H2,1H3.
What are the key properties of heptyl 5-amino-2-oxopentanoate?
heptyl 5-amino-2-oxopentanoate has a molecular weight of 229.32 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-amino-2-oxopentanoate is sourced from PubChem (CID 140983646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).