decyl 8-aminooctanoate;hydrochloride

C18H38ClNO2 — CID 46887843

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

About decyl 8-aminooctanoate;hydrochloride

decyl 8-aminooctanoate;hydrochloride (PubChem CID 46887843) has the molecular formula C18H38ClNO2 and a molecular weight of 335.96 g/mol. Its IUPAC name is decyl 8-aminooctanoate;hydrochloride.

Molecular Properties

Compound Namedecyl 8-aminooctanoate;hydrochloride
PubChem CID46887843
Molecular FormulaC18H38ClNO2
Molecular Weight335.96 g/mol
Exact Mass335.26
IUPAC Namedecyl 8-aminooctanoate;hydrochloride
SMILESCCCCCCCCCCOC(=O)CCCCCCCN.Cl
InChIInChI=1S/C18H37NO2.ClH/c1-2-3-4-5-6-7-11-14-17-21-18(20)15-12-9-8-10-13-16-19;/h2-17,19H2,1H3;1H
InChIKeyMLJDPPWPEWYNNS-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'}

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Related Compounds

Octanoic acid, compd. with 1-octanamine (1:1)
CID 161224
Dodecyl 6-aminocaproate
CID 170251
Dodecyl 6-aminohexanoate;hydrochloride
CID 46887841
Ethyl 6-aminohexanoate
CID 406972
2-Aminoethyl dodecanoate
CID 414633
Propan-2-yl 7-aminoheptanoate
CID 24629
Hexadecyl 4-aminobutanoate
CID 36853
2-Aminoethyl stearate
CID 82518
Methyl 8-aminooctanoate
CID 12878163
Methyl 8-aminooctanoate hydrochloride
CID 12878164
Ethyl 6-aminohexanoate hydrochloride
CID 458476
Tert-butyl 11-aminoundecanoate
CID 545139

Frequently Asked Questions

What is the IUPAC name of decyl 8-aminooctanoate;hydrochloride?
The IUPAC name of decyl 8-aminooctanoate;hydrochloride (CID 46887843) is decyl 8-aminooctanoate;hydrochloride.
What is the SMILES notation for decyl 8-aminooctanoate;hydrochloride?
The canonical SMILES for decyl 8-aminooctanoate;hydrochloride is CCCCCCCCCCOC(=O)CCCCCCCN.Cl.
What is the InChIKey of decyl 8-aminooctanoate;hydrochloride?
The InChIKey is MLJDPPWPEWYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2.ClH/c1-2-3-4-5-6-7-11-14-17-21-18(20)15-12-9-8-10-13-16-19;/h2-17,19H2,1H3;1H.
What are the key properties of decyl 8-aminooctanoate;hydrochloride?
decyl 8-aminooctanoate;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 decyl 8-aminooctanoate;hydrochloride is sourced from PubChem (CID 46887843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).