(6-methoxy-2-oxohexan-3-yl)azanium

C7H16NO2+ — CID 140841177

IUPAC(6-methoxy-2-oxohexan-3-yl)azanium
SMILESCOCCCC([NH3+])C(C)=O
InChIInChI=1S/C7H15NO2/c1-6(9)7(8)4-3-5-10-2/h7H,3-5,8H2,1-2H3/p+1
InChIKeyZSOAVXVDWMGZFU-UHFFFAOYSA-O
MW146.21 g/mol
LogP-0.39
Rot. Bonds5

About (6-methoxy-2-oxohexan-3-yl)azanium

(6-methoxy-2-oxohexan-3-yl)azanium (PubChem CID 140841177) has the molecular formula C7H16NO2+ and a molecular weight of 146.21 g/mol. Its IUPAC name is (6-methoxy-2-oxohexan-3-yl)azanium.

Molecular Properties

Compound Name(6-methoxy-2-oxohexan-3-yl)azanium
PubChem CID140841177
Molecular FormulaC7H16NO2+
Molecular Weight146.21 g/mol
Exact Mass146.12
IUPAC Name(6-methoxy-2-oxohexan-3-yl)azanium
SMILESCOCCCC([NH3+])C(C)=O
InChIInChI=1S/C7H15NO2/c1-6(9)7(8)4-3-5-10-2/h7H,3-5,8H2,1-2H3/p+1
InChIKeyZSOAVXVDWMGZFU-UHFFFAOYSA-O
XLogP-0.39
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 5-0.39
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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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2-oxohexan-3-yl)azanium?
The IUPAC name of (6-methoxy-2-oxohexan-3-yl)azanium (CID 140841177) is (6-methoxy-2-oxohexan-3-yl)azanium.
What is the SMILES notation for (6-methoxy-2-oxohexan-3-yl)azanium?
The canonical SMILES for (6-methoxy-2-oxohexan-3-yl)azanium is COCCCC([NH3+])C(C)=O.
What is the InChIKey of (6-methoxy-2-oxohexan-3-yl)azanium?
The InChIKey is ZSOAVXVDWMGZFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NO2/c1-6(9)7(8)4-3-5-10-2/h7H,3-5,8H2,1-2H3/p+1.
What are the key properties of (6-methoxy-2-oxohexan-3-yl)azanium?
(6-methoxy-2-oxohexan-3-yl)azanium has a molecular weight of 146.21 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2-oxohexan-3-yl)azanium is sourced from PubChem (CID 140841177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).