[5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium

C16H24NO+ — CID 135039471

IUPAC[5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium
SMILESC=C(OCC)C(=C)C(c1ccc(C)cc1)C(C)[NH3+]
InChIInChI=1S/C16H23NO/c1-6-18-14(5)12(3)16(13(4)17)15-9-7-11(2)8-10-15/h7-10,13,16H,3,5-6,17H2,1-2,4H3/p+1
InChIKeyGDISYMLIOBNKQX-UHFFFAOYSA-O
MW246.37 g/mol
LogP2.82
Rot. Bonds6

About [5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium

[5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium (PubChem CID 135039471) has the molecular formula C16H24NO+ and a molecular weight of 246.37 g/mol. Its IUPAC name is [5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium.

Molecular Properties

Compound Name[5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium
PubChem CID135039471
Molecular FormulaC16H24NO+
Molecular Weight246.37 g/mol
Exact Mass246.19
IUPAC Name[5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium
SMILESC=C(OCC)C(=C)C(c1ccc(C)cc1)C(C)[NH3+]
InChIInChI=1S/C16H23NO/c1-6-18-14(5)12(3)16(13(4)17)15-9-7-11(2)8-10-15/h7-10,13,16H,3,5-6,17H2,1-2,4H3/p+1
InChIKeyGDISYMLIOBNKQX-UHFFFAOYSA-O
XLogP2.82
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium?
The IUPAC name of [5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium (CID 135039471) is [5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium.
What is the SMILES notation for [5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium?
The canonical SMILES for [5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium is C=C(OCC)C(=C)C(c1ccc(C)cc1)C(C)[NH3+].
What is the InChIKey of [5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium?
The InChIKey is GDISYMLIOBNKQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO/c1-6-18-14(5)12(3)16(13(4)17)15-9-7-11(2)8-10-15/h7-10,13,16H,3,5-6,17H2,1-2,4H3/p+1.
What are the key properties of [5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium?
[5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium has a molecular weight of 246.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-4-methylidene-3-(4-methylphenyl)hex-5-en-2-yl]azanium is sourced from PubChem (CID 135039471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).