2-(aminomethyl)-5-hexoxypyran-4-one

C12H19NO3 — CID 82064027

IUPAC2-(aminomethyl)-5-hexoxypyran-4-one
SMILESCCCCCCOc1coc(CN)cc1=O
InChIInChI=1S/C12H19NO3/c1-2-3-4-5-6-15-12-9-16-10(8-13)7-11(12)14/h7,9H,2-6,8,13H2,1H3
InChIKeyGOPUQECMOSNNKU-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.06
Rot. Bonds7

About 2-(aminomethyl)-5-hexoxypyran-4-one

2-(aminomethyl)-5-hexoxypyran-4-one (PubChem CID 82064027) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(aminomethyl)-5-hexoxypyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-hexoxypyran-4-one
PubChem CID82064027
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-(aminomethyl)-5-hexoxypyran-4-one
SMILESCCCCCCOc1coc(CN)cc1=O
InChIInChI=1S/C12H19NO3/c1-2-3-4-5-6-15-12-9-16-10(8-13)7-11(12)14/h7,9H,2-6,8,13H2,1H3
InChIKeyGOPUQECMOSNNKU-UHFFFAOYSA-N
XLogP2.06
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Aminomethyl-5-methoxy-pyran-4-one
CID 5079829
(5-Methoxy-4-oxopyran-2-yl)methylazanium bromide
CID 14876279
2-(Aminomethyl)-5-butoxypyran-4-one
CID 82064025
2-(Aminomethyl)-5-methoxy-4H-pyran-4-one--hydrogen bromide (1/1)
CID 24213127
2-(Aminomethyl)-5-propoxy-4H-pyran-4-one
CID 42625908
2-(Aminomethyl)-5-ethoxypyran-4-one
CID 82063231
2-(Aminomethyl)-5-pentoxypyran-4-one
CID 82064026
2-(Aminomethyl)-5-heptoxypyran-4-one
CID 82064029
2-(Aminomethyl)-5-(3-methylbutoxy)pyran-4-one
CID 82064030
2-(Aminomethyl)-5-(2-methylpropoxy)pyran-4-one
CID 82064031
2-(Aminomethyl)-5-nonoxypyran-4-one
CID 82064051

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-hexoxypyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-hexoxypyran-4-one (CID 82064027) is 2-(aminomethyl)-5-hexoxypyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-hexoxypyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-hexoxypyran-4-one is CCCCCCOc1coc(CN)cc1=O.
What is the InChIKey of 2-(aminomethyl)-5-hexoxypyran-4-one?
The InChIKey is GOPUQECMOSNNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-4-5-6-15-12-9-16-10(8-13)7-11(12)14/h7,9H,2-6,8,13H2,1H3.
What are the key properties of 2-(aminomethyl)-5-hexoxypyran-4-one?
2-(aminomethyl)-5-hexoxypyran-4-one has a molecular weight of 225.29 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-hexoxypyran-4-one is sourced from PubChem (CID 82064027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).