octyl 5-amino-2-oxopentanoate;hydrochloride

C13H26ClNO3 — CID 140983649

IUPACoctyl 5-amino-2-oxopentanoate;hydrochloride
SMILESCCCCCCCCOC(=O)C(=O)CCCN.Cl
InChIInChI=1S/C13H25NO3.ClH/c1-2-3-4-5-6-7-11-17-13(16)12(15)9-8-10-14;/h2-11,14H2,1H3;1H
InChIKeySLXCJFVIZPXNQU-UHFFFAOYSA-N
MW279.81 g/mol
LogP2.62
Rot. Bonds11

About octyl 5-amino-2-oxopentanoate;hydrochloride

octyl 5-amino-2-oxopentanoate;hydrochloride (PubChem CID 140983649) has the molecular formula C13H26ClNO3 and a molecular weight of 279.81 g/mol. Its IUPAC name is octyl 5-amino-2-oxopentanoate;hydrochloride.

Molecular Properties

Compound Nameoctyl 5-amino-2-oxopentanoate;hydrochloride
PubChem CID140983649
Molecular FormulaC13H26ClNO3
Molecular Weight279.81 g/mol
Exact Mass279.16
IUPAC Nameoctyl 5-amino-2-oxopentanoate;hydrochloride
SMILESCCCCCCCCOC(=O)C(=O)CCCN.Cl
InChIInChI=1S/C13H25NO3.ClH/c1-2-3-4-5-6-7-11-17-13(16)12(15)9-8-10-14;/h2-11,14H2,1H3;1H
InChIKeySLXCJFVIZPXNQU-UHFFFAOYSA-N
XLogP2.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 52.62
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 5-amino-2-oxopentanoate;hydrochloride?
The IUPAC name of octyl 5-amino-2-oxopentanoate;hydrochloride (CID 140983649) is octyl 5-amino-2-oxopentanoate;hydrochloride.
What is the SMILES notation for octyl 5-amino-2-oxopentanoate;hydrochloride?
The canonical SMILES for octyl 5-amino-2-oxopentanoate;hydrochloride is CCCCCCCCOC(=O)C(=O)CCCN.Cl.
What is the InChIKey of octyl 5-amino-2-oxopentanoate;hydrochloride?
The InChIKey is SLXCJFVIZPXNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3.ClH/c1-2-3-4-5-6-7-11-17-13(16)12(15)9-8-10-14;/h2-11,14H2,1H3;1H.
What are the key properties of octyl 5-amino-2-oxopentanoate;hydrochloride?
octyl 5-amino-2-oxopentanoate;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 2.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-amino-2-oxopentanoate;hydrochloride is sourced from PubChem (CID 140983649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).