octyl 3-amino-2-oxopentanoate

C13H25NO3 — CID 141214221

IUPACoctyl 3-amino-2-oxopentanoate
SMILESCCCCCCCCOC(=O)C(=O)C(N)CC
InChIInChI=1S/C13H25NO3/c1-3-5-6-7-8-9-10-17-13(16)12(15)11(14)4-2/h11H,3-10,14H2,1-2H3
InChIKeyPSHMGPRLKRVMPE-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.20
Rot. Bonds10

About octyl 3-amino-2-oxopentanoate

octyl 3-amino-2-oxopentanoate (PubChem CID 141214221) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is octyl 3-amino-2-oxopentanoate.

Molecular Properties

Compound Nameoctyl 3-amino-2-oxopentanoate
PubChem CID141214221
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameoctyl 3-amino-2-oxopentanoate
SMILESCCCCCCCCOC(=O)C(=O)C(N)CC
InChIInChI=1S/C13H25NO3/c1-3-5-6-7-8-9-10-17-13(16)12(15)11(14)4-2/h11H,3-10,14H2,1-2H3
InChIKeyPSHMGPRLKRVMPE-UHFFFAOYSA-N
XLogP2.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.20
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 octyl 3-amino-2-oxopentanoate?
The IUPAC name of octyl 3-amino-2-oxopentanoate (CID 141214221) is octyl 3-amino-2-oxopentanoate.
What is the SMILES notation for octyl 3-amino-2-oxopentanoate?
The canonical SMILES for octyl 3-amino-2-oxopentanoate is CCCCCCCCOC(=O)C(=O)C(N)CC.
What is the InChIKey of octyl 3-amino-2-oxopentanoate?
The InChIKey is PSHMGPRLKRVMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-5-6-7-8-9-10-17-13(16)12(15)11(14)4-2/h11H,3-10,14H2,1-2H3.
What are the key properties of octyl 3-amino-2-oxopentanoate?
octyl 3-amino-2-oxopentanoate has a molecular weight of 243.35 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-amino-2-oxopentanoate is sourced from PubChem (CID 141214221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).