2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium

C9H20NO2+ — CID 142389948

IUPAC2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium
SMILESCCOC/C=C\COCC[NH2+]C
InChIInChI=1S/C9H19NO2/c1-3-11-7-4-5-8-12-9-6-10-2/h4-5,10H,3,6-9H2,1-2H3/p+1/b5-4-
InChIKeyCNGDCZIUXSFNJI-PLNGDYQASA-O
MW174.26 g/mol
LogP-0.21
Rot. Bonds8

About 2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium

2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium (PubChem CID 142389948) has the molecular formula C9H20NO2+ and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium.

Molecular Properties

Compound Name2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium
PubChem CID142389948
Molecular FormulaC9H20NO2+
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium
SMILESCCOC/C=C\COCC[NH2+]C
InChIInChI=1S/C9H19NO2/c1-3-11-7-4-5-8-12-9-6-10-2/h4-5,10H,3,6-9H2,1-2H3/p+1/b5-4-
InChIKeyCNGDCZIUXSFNJI-PLNGDYQASA-O
XLogP-0.21
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium?
The IUPAC name of 2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium (CID 142389948) is 2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium.
What is the SMILES notation for 2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium?
The canonical SMILES for 2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium is CCOC/C=C\COCC[NH2+]C.
What is the InChIKey of 2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium?
The InChIKey is CNGDCZIUXSFNJI-PLNGDYQASA-O. The full InChI is InChI=1S/C9H19NO2/c1-3-11-7-4-5-8-12-9-6-10-2/h4-5,10H,3,6-9H2,1-2H3/p+1/b5-4-.
What are the key properties of 2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium?
2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium has a molecular weight of 174.26 g/mol, XLogP of -0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium is sourced from PubChem (CID 142389948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).