2-oxoethyl 6-aminohexanoate

C8H15NO3 — CID 171573291

IUPAC2-oxoethyl 6-aminohexanoate
SMILESNCCCCCC(=O)OCC=O
InChIInChI=1S/C8H15NO3/c9-5-3-1-2-4-8(11)12-7-6-10/h6H,1-5,7,9H2
InChIKeyQLMWNBMUDQWXSC-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.25
Rot. Bonds7

About 2-oxoethyl 6-aminohexanoate

2-oxoethyl 6-aminohexanoate (PubChem CID 171573291) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-oxoethyl 6-aminohexanoate.

Molecular Properties

Compound Name2-oxoethyl 6-aminohexanoate
PubChem CID171573291
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-oxoethyl 6-aminohexanoate
SMILESNCCCCCC(=O)OCC=O
InChIInChI=1S/C8H15NO3/c9-5-3-1-2-4-8(11)12-7-6-10/h6H,1-5,7,9H2
InChIKeyQLMWNBMUDQWXSC-UHFFFAOYSA-N
XLogP0.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-aminononanoyl 12-aminododecanoate
CID 88667925
bis(3-aminopropyl) hexadecanedioate
CID 100956713
6-aminohexaneperoxoic acid
CID 22717715
12-aminododecaneperoxoic acid
CID 19931514
amino 8-aminooctanoate
CID 87659694
ethyl 16-aminohexadecanoate;hydrobromide
CID 173405590
prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
CID 12006460
methyl 10-aminodecanoate
CID 10655700
amino 5-aminopentanoate
CID 22929227
methyl 11-aminoundecanoate;hydrochloride
CID 12720706
butyl 7-aminoheptanoate
CID 20502898
4-aminobutyl octadecanoate
CID 57169146

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 6-aminohexanoate?
The IUPAC name of 2-oxoethyl 6-aminohexanoate (CID 171573291) is 2-oxoethyl 6-aminohexanoate.
What is the SMILES notation for 2-oxoethyl 6-aminohexanoate?
The canonical SMILES for 2-oxoethyl 6-aminohexanoate is NCCCCCC(=O)OCC=O.
What is the InChIKey of 2-oxoethyl 6-aminohexanoate?
The InChIKey is QLMWNBMUDQWXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c9-5-3-1-2-4-8(11)12-7-6-10/h6H,1-5,7,9H2.
What are the key properties of 2-oxoethyl 6-aminohexanoate?
2-oxoethyl 6-aminohexanoate has a molecular weight of 173.21 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 6-aminohexanoate is sourced from PubChem (CID 171573291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).