[5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium

C13H20NO2+ — CID 135015060

IUPAC[5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium
SMILESC=C(OCC)C(=C)C(c1ccco1)C(C)[NH3+]
InChIInChI=1S/C13H19NO2/c1-5-15-11(4)9(2)13(10(3)14)12-7-6-8-16-12/h6-8,10,13H,2,4-5,14H2,1,3H3/p+1
InChIKeySAFFMZOEDBQYDP-UHFFFAOYSA-O
MW222.31 g/mol
LogP2.10
Rot. Bonds6

About [5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium

[5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium (PubChem CID 135015060) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is [5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium.

Molecular Properties

Compound Name[5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium
PubChem CID135015060
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name[5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium
SMILESC=C(OCC)C(=C)C(c1ccco1)C(C)[NH3+]
InChIInChI=1S/C13H19NO2/c1-5-15-11(4)9(2)13(10(3)14)12-7-6-8-16-12/h6-8,10,13H,2,4-5,14H2,1,3H3/p+1
InChIKeySAFFMZOEDBQYDP-UHFFFAOYSA-O
XLogP2.10
TPSA50.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium?
The IUPAC name of [5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium (CID 135015060) is [5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium.
What is the SMILES notation for [5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium?
The canonical SMILES for [5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium is C=C(OCC)C(=C)C(c1ccco1)C(C)[NH3+].
What is the InChIKey of [5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium?
The InChIKey is SAFFMZOEDBQYDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO2/c1-5-15-11(4)9(2)13(10(3)14)12-7-6-8-16-12/h6-8,10,13H,2,4-5,14H2,1,3H3/p+1.
What are the key properties of [5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium?
[5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium has a molecular weight of 222.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-3-(furan-2-yl)-4-methylidenehex-5-en-2-yl]azanium is sourced from PubChem (CID 135015060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).