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

C13H21NO3 — CID 82064029

IUPAC2-(aminomethyl)-5-heptoxypyran-4-one
SMILESCCCCCCCOc1coc(CN)cc1=O
InChIInChI=1S/C13H21NO3/c1-2-3-4-5-6-7-16-13-10-17-11(9-14)8-12(13)15/h8,10H,2-7,9,14H2,1H3
InChIKeyONVAFHPLAKQPDY-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.45
Rot. Bonds8

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

2-(aminomethyl)-5-heptoxypyran-4-one (PubChem CID 82064029) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(aminomethyl)-5-heptoxypyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-heptoxypyran-4-one
PubChem CID82064029
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(aminomethyl)-5-heptoxypyran-4-one
SMILESCCCCCCCOc1coc(CN)cc1=O
InChIInChI=1S/C13H21NO3/c1-2-3-4-5-6-7-16-13-10-17-11(9-14)8-12(13)15/h8,10H,2-7,9,14H2,1H3
InChIKeyONVAFHPLAKQPDY-UHFFFAOYSA-N
XLogP2.45
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.45
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-butoxypyran-4-one
CID 82064025
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-hexoxypyran-4-one
CID 82064027
2-(Aminomethyl)-5-(3-methylbutoxy)pyran-4-one
CID 82064030
2-(Aminomethyl)-5-nonoxypyran-4-one
CID 82064051

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-heptoxypyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-heptoxypyran-4-one (CID 82064029) is 2-(aminomethyl)-5-heptoxypyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-heptoxypyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-heptoxypyran-4-one is CCCCCCCOc1coc(CN)cc1=O.
What is the InChIKey of 2-(aminomethyl)-5-heptoxypyran-4-one?
The InChIKey is ONVAFHPLAKQPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-4-5-6-7-16-13-10-17-11(9-14)8-12(13)15/h8,10H,2-7,9,14H2,1H3.
What are the key properties of 2-(aminomethyl)-5-heptoxypyran-4-one?
2-(aminomethyl)-5-heptoxypyran-4-one has a molecular weight of 239.31 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-heptoxypyran-4-one is sourced from PubChem (CID 82064029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).