[(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium

C9H18NO+ — CID 163649951

IUPAC[(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium
SMILESCO/C=C/C=[NH+]/C(C)C(C)C
InChIInChI=1S/C9H17NO/c1-8(2)9(3)10-6-5-7-11-4/h5-9H,1-4H3/p+1/b7-5+,10-6+
InChIKeyILKMRGYMWPSVGC-YLNKAEQOSA-O
MW156.25 g/mol
LogP0.34
Rot. Bonds4

About [(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium

[(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium (PubChem CID 163649951) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is [(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium.

Molecular Properties

Compound Name[(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium
PubChem CID163649951
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name[(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium
SMILESCO/C=C/C=[NH+]/C(C)C(C)C
InChIInChI=1S/C9H17NO/c1-8(2)9(3)10-6-5-7-11-4/h5-9H,1-4H3/p+1/b7-5+,10-6+
InChIKeyILKMRGYMWPSVGC-YLNKAEQOSA-O
XLogP0.34
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium?
The IUPAC name of [(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium (CID 163649951) is [(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium.
What is the SMILES notation for [(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium?
The canonical SMILES for [(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium is CO/C=C/C=[NH+]/C(C)C(C)C.
What is the InChIKey of [(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium?
The InChIKey is ILKMRGYMWPSVGC-YLNKAEQOSA-O. The full InChI is InChI=1S/C9H17NO/c1-8(2)9(3)10-6-5-7-11-4/h5-9H,1-4H3/p+1/b7-5+,10-6+.
What are the key properties of [(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium?
[(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium has a molecular weight of 156.25 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methoxyprop-2-enylidene]-(3-methylbutan-2-yl)azanium is sourced from PubChem (CID 163649951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).