ethyl 7-aminoheptanoate;hydrochloride

C9H20ClNO2 — CID 12777411

IUPACethyl 7-aminoheptanoate;hydrochloride
SMILESCCOC(=O)CCCCCCN.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8-10;/h2-8,10H2,1H3;1H
InChIKeyUJSRNPWHNTUQEH-UHFFFAOYSA-N
MW209.72 g/mol
LogP1.88
Rot. Bonds7

About ethyl 7-aminoheptanoate;hydrochloride

ethyl 7-aminoheptanoate;hydrochloride (PubChem CID 12777411) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is ethyl 7-aminoheptanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 7-aminoheptanoate;hydrochloride
PubChem CID12777411
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Nameethyl 7-aminoheptanoate;hydrochloride
SMILESCCOC(=O)CCCCCCN.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8-10;/h2-8,10H2,1H3;1H
InChIKeyUJSRNPWHNTUQEH-UHFFFAOYSA-N
XLogP1.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-aminoheptanoate;hydrochloride?
The IUPAC name of ethyl 7-aminoheptanoate;hydrochloride (CID 12777411) is ethyl 7-aminoheptanoate;hydrochloride.
What is the SMILES notation for ethyl 7-aminoheptanoate;hydrochloride?
The canonical SMILES for ethyl 7-aminoheptanoate;hydrochloride is CCOC(=O)CCCCCCN.Cl.
What is the InChIKey of ethyl 7-aminoheptanoate;hydrochloride?
The InChIKey is UJSRNPWHNTUQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8-10;/h2-8,10H2,1H3;1H.
What are the key properties of ethyl 7-aminoheptanoate;hydrochloride?
ethyl 7-aminoheptanoate;hydrochloride has a molecular weight of 209.72 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-aminoheptanoate;hydrochloride is sourced from PubChem (CID 12777411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).