hex-5-en-3-yl-methyl-oxoazanium

C7H14NO+ — CID 88759354

IUPAChex-5-en-3-yl-methyl-oxoazanium
SMILESC=CCC(CC)[N+](C)=O
InChIInChI=1S/C7H14NO/c1-4-6-7(5-2)8(3)9/h4,7H,1,5-6H2,2-3H3/q+1
InChIKeySHWPHAHRWTWVFB-UHFFFAOYSA-N
MW128.19 g/mol
LogP1.75
Rot. Bonds4

About hex-5-en-3-yl-methyl-oxoazanium

hex-5-en-3-yl-methyl-oxoazanium (PubChem CID 88759354) has the molecular formula C7H14NO+ and a molecular weight of 128.19 g/mol. Its IUPAC name is hex-5-en-3-yl-methyl-oxoazanium.

Molecular Properties

Compound Namehex-5-en-3-yl-methyl-oxoazanium
PubChem CID88759354
Molecular FormulaC7H14NO+
Molecular Weight128.19 g/mol
Exact Mass128.11
IUPAC Namehex-5-en-3-yl-methyl-oxoazanium
SMILESC=CCC(CC)[N+](C)=O
InChIInChI=1S/C7H14NO/c1-4-6-7(5-2)8(3)9/h4,7H,1,5-6H2,2-3H3/q+1
InChIKeySHWPHAHRWTWVFB-UHFFFAOYSA-N
XLogP1.75
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-5-en-3-yl-methyl-oxoazanium?
The IUPAC name of hex-5-en-3-yl-methyl-oxoazanium (CID 88759354) is hex-5-en-3-yl-methyl-oxoazanium.
What is the SMILES notation for hex-5-en-3-yl-methyl-oxoazanium?
The canonical SMILES for hex-5-en-3-yl-methyl-oxoazanium is C=CCC(CC)[N+](C)=O.
What is the InChIKey of hex-5-en-3-yl-methyl-oxoazanium?
The InChIKey is SHWPHAHRWTWVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO/c1-4-6-7(5-2)8(3)9/h4,7H,1,5-6H2,2-3H3/q+1.
What are the key properties of hex-5-en-3-yl-methyl-oxoazanium?
hex-5-en-3-yl-methyl-oxoazanium has a molecular weight of 128.19 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yl-methyl-oxoazanium is sourced from PubChem (CID 88759354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).