hexyl 3-amino-2-oxopentanoate

C11H21NO3 — CID 141214219

IUPAChexyl 3-amino-2-oxopentanoate
SMILESCCCCCCOC(=O)C(=O)C(N)CC
InChIInChI=1S/C11H21NO3/c1-3-5-6-7-8-15-11(14)10(13)9(12)4-2/h9H,3-8,12H2,1-2H3
InChIKeyQRFPMGVHGQXNAE-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.42
Rot. Bonds8

About hexyl 3-amino-2-oxopentanoate

hexyl 3-amino-2-oxopentanoate (PubChem CID 141214219) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is hexyl 3-amino-2-oxopentanoate.

Molecular Properties

Compound Namehexyl 3-amino-2-oxopentanoate
PubChem CID141214219
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namehexyl 3-amino-2-oxopentanoate
SMILESCCCCCCOC(=O)C(=O)C(N)CC
InChIInChI=1S/C11H21NO3/c1-3-5-6-7-8-15-11(14)10(13)9(12)4-2/h9H,3-8,12H2,1-2H3
InChIKeyQRFPMGVHGQXNAE-UHFFFAOYSA-N
XLogP1.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.42
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 hexyl 3-amino-2-oxopentanoate?
The IUPAC name of hexyl 3-amino-2-oxopentanoate (CID 141214219) is hexyl 3-amino-2-oxopentanoate.
What is the SMILES notation for hexyl 3-amino-2-oxopentanoate?
The canonical SMILES for hexyl 3-amino-2-oxopentanoate is CCCCCCOC(=O)C(=O)C(N)CC.
What is the InChIKey of hexyl 3-amino-2-oxopentanoate?
The InChIKey is QRFPMGVHGQXNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-5-6-7-8-15-11(14)10(13)9(12)4-2/h9H,3-8,12H2,1-2H3.
What are the key properties of hexyl 3-amino-2-oxopentanoate?
hexyl 3-amino-2-oxopentanoate has a molecular weight of 215.29 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-amino-2-oxopentanoate is sourced from PubChem (CID 141214219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).