hexyl 6-aminohexanoate

C12H25NO2 — CID 3081943

IUPAChexyl 6-aminohexanoate
SMILESCCCCCCOC(=O)CCCCCN
InChIInChI=1S/C12H25NO2/c1-2-3-4-8-11-15-12(14)9-6-5-7-10-13/h2-11,13H2,1H3
InChIKeyDJMXYHYLDLVMCZ-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.63
Rot. Bonds10

About hexyl 6-aminohexanoate

hexyl 6-aminohexanoate (PubChem CID 3081943) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is hexyl 6-aminohexanoate.

Molecular Properties

Compound Namehexyl 6-aminohexanoate
PubChem CID3081943
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namehexyl 6-aminohexanoate
SMILESCCCCCCOC(=O)CCCCCN
InChIInChI=1S/C12H25NO2/c1-2-3-4-8-11-15-12(14)9-6-5-7-10-13/h2-11,13H2,1H3
InChIKeyDJMXYHYLDLVMCZ-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.63
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 hexyl 6-aminohexanoate?
The IUPAC name of hexyl 6-aminohexanoate (CID 3081943) is hexyl 6-aminohexanoate.
What is the SMILES notation for hexyl 6-aminohexanoate?
The canonical SMILES for hexyl 6-aminohexanoate is CCCCCCOC(=O)CCCCCN.
What is the InChIKey of hexyl 6-aminohexanoate?
The InChIKey is DJMXYHYLDLVMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-2-3-4-8-11-15-12(14)9-6-5-7-10-13/h2-11,13H2,1H3.
What are the key properties of hexyl 6-aminohexanoate?
hexyl 6-aminohexanoate has a molecular weight of 215.34 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 6-aminohexanoate is sourced from PubChem (CID 3081943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).