6-aminohexanoate

C6H12NO2- — CID 5460263

IUPAC6-aminohexanoate
SMILESNCCCCCC(=O)[O-]
InChIInChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1
InChIKeySLXKOJJOQWFEFD-UHFFFAOYSA-M
MW130.17 g/mol
LogP-0.74
Rot. Bonds5

About 6-aminohexanoate

6-aminohexanoate (PubChem CID 5460263) has the molecular formula C6H12NO2- and a molecular weight of 130.17 g/mol. Its IUPAC name is 6-aminohexanoate.

Molecular Properties

Compound Name6-aminohexanoate
PubChem CID5460263
Molecular FormulaC6H12NO2-
Molecular Weight130.17 g/mol
Exact Mass130.09
IUPAC Name6-aminohexanoate
SMILESNCCCCCC(=O)[O-]
InChIInChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1
InChIKeySLXKOJJOQWFEFD-UHFFFAOYSA-M
XLogP-0.74
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 5-0.74
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 6-aminohexanoate?
The IUPAC name of 6-aminohexanoate (CID 5460263) is 6-aminohexanoate.
What is the SMILES notation for 6-aminohexanoate?
The canonical SMILES for 6-aminohexanoate is NCCCCCC(=O)[O-].
What is the InChIKey of 6-aminohexanoate?
The InChIKey is SLXKOJJOQWFEFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1.
What are the key properties of 6-aminohexanoate?
6-aminohexanoate has a molecular weight of 130.17 g/mol, XLogP of -0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexanoate is sourced from PubChem (CID 5460263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).