undecyl 7-aminoheptanoate;hydrochloride

C18H38ClNO2 — CID 46887842

IUPACundecyl 7-aminoheptanoate;hydrochloride
SMILESCCCCCCCCCCCOC(=O)CCCCCCN.Cl
InChIInChI=1S/C18H37NO2.ClH/c1-2-3-4-5-6-7-8-11-14-17-21-18(20)15-12-9-10-13-16-19;/h2-17,19H2,1H3;1H
InChIKeyJIGJADHBLBAXEQ-UHFFFAOYSA-N
MW335.96 g/mol
LogP5.39
Rot. Bonds16

About undecyl 7-aminoheptanoate;hydrochloride

undecyl 7-aminoheptanoate;hydrochloride (PubChem CID 46887842) has the molecular formula C18H38ClNO2 and a molecular weight of 335.96 g/mol. Its IUPAC name is undecyl 7-aminoheptanoate;hydrochloride.

Molecular Properties

Compound Nameundecyl 7-aminoheptanoate;hydrochloride
PubChem CID46887842
Molecular FormulaC18H38ClNO2
Molecular Weight335.96 g/mol
Exact Mass335.26
IUPAC Nameundecyl 7-aminoheptanoate;hydrochloride
SMILESCCCCCCCCCCCOC(=O)CCCCCCN.Cl
InChIInChI=1S/C18H37NO2.ClH/c1-2-3-4-5-6-7-8-11-14-17-21-18(20)15-12-9-10-13-16-19;/h2-17,19H2,1H3;1H
InChIKeyJIGJADHBLBAXEQ-UHFFFAOYSA-N
XLogP5.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.96
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze undecyl 7-aminoheptanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of undecyl 7-aminoheptanoate;hydrochloride?
The IUPAC name of undecyl 7-aminoheptanoate;hydrochloride (CID 46887842) is undecyl 7-aminoheptanoate;hydrochloride.
What is the SMILES notation for undecyl 7-aminoheptanoate;hydrochloride?
The canonical SMILES for undecyl 7-aminoheptanoate;hydrochloride is CCCCCCCCCCCOC(=O)CCCCCCN.Cl.
What is the InChIKey of undecyl 7-aminoheptanoate;hydrochloride?
The InChIKey is JIGJADHBLBAXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2.ClH/c1-2-3-4-5-6-7-8-11-14-17-21-18(20)15-12-9-10-13-16-19;/h2-17,19H2,1H3;1H.
What are the key properties of undecyl 7-aminoheptanoate;hydrochloride?
undecyl 7-aminoheptanoate;hydrochloride has a molecular weight of 335.96 g/mol, XLogP of 5.39, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 7-aminoheptanoate;hydrochloride is sourced from PubChem (CID 46887842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).