6-azaniumyl-2-methylhexanoate

C7H15NO2 — CID 58988616

IUPAC6-azaniumyl-2-methylhexanoate
SMILESCC(CCCC[NH3+])C(=O)[O-]
InChIInChI=1S/C7H15NO2/c1-6(7(9)10)4-2-3-5-8/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeyOSWFAPORICMGLT-UHFFFAOYSA-N
MW145.20 g/mol
LogP-1.22
Rot. Bonds5

About 6-azaniumyl-2-methylhexanoate

6-azaniumyl-2-methylhexanoate (PubChem CID 58988616) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is 6-azaniumyl-2-methylhexanoate.

Molecular Properties

Compound Name6-azaniumyl-2-methylhexanoate
PubChem CID58988616
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name6-azaniumyl-2-methylhexanoate
SMILESCC(CCCC[NH3+])C(=O)[O-]
InChIInChI=1S/C7H15NO2/c1-6(7(9)10)4-2-3-5-8/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeyOSWFAPORICMGLT-UHFFFAOYSA-N
XLogP-1.22
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-azaniumyl-2-methylbutanoate
CID 6954860
(2R)-2-methylhexanoate
CID 6999857
magnesium bis(2-methylnonanoate)
CID 175226104
copper bis(2-methylhexanoate)
CID 19768945
dipotassium;2-methylhexanedioate
CID 88781923
6-hydroxy-2,6-dimethylnonanoate
CID 59271392
dodecylazanium;2-hydroxypropanoate
CID 53471559
sodium 4-hydroxy-2-methylbutanoate
CID 23695196
lithium 2-methylpentanoate
CID 122554466
magnesium bis(2-methylpentanoate)
CID 140813982
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
6-hydroxy-2,6-dimethyloctanoate
CID 59271296

Frequently Asked Questions

What is the IUPAC name of 6-azaniumyl-2-methylhexanoate?
The IUPAC name of 6-azaniumyl-2-methylhexanoate (CID 58988616) is 6-azaniumyl-2-methylhexanoate.
What is the SMILES notation for 6-azaniumyl-2-methylhexanoate?
The canonical SMILES for 6-azaniumyl-2-methylhexanoate is CC(CCCC[NH3+])C(=O)[O-].
What is the InChIKey of 6-azaniumyl-2-methylhexanoate?
The InChIKey is OSWFAPORICMGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-6(7(9)10)4-2-3-5-8/h6H,2-5,8H2,1H3,(H,9,10).
What are the key properties of 6-azaniumyl-2-methylhexanoate?
6-azaniumyl-2-methylhexanoate has a molecular weight of 145.20 g/mol, XLogP of -1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaniumyl-2-methylhexanoate is sourced from PubChem (CID 58988616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).