3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium

C14H28NO+ — CID 135014867

IUPAC3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium
SMILESC=C(OCC)C(=C)C(CCCCC)C(C)[NH3+]
InChIInChI=1S/C14H27NO/c1-6-8-9-10-14(12(4)15)11(3)13(5)16-7-2/h12,14H,3,5-10,15H2,1-2,4H3/p+1
InChIKeyUSIMVGIVQYHSPG-UHFFFAOYSA-O
MW226.38 g/mol
LogP2.92
Rot. Bonds9

About 3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium

3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium (PubChem CID 135014867) has the molecular formula C14H28NO+ and a molecular weight of 226.38 g/mol. Its IUPAC name is 3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium.

Molecular Properties

Compound Name3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium
PubChem CID135014867
Molecular FormulaC14H28NO+
Molecular Weight226.38 g/mol
Exact Mass226.22
IUPAC Name3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium
SMILESC=C(OCC)C(=C)C(CCCCC)C(C)[NH3+]
InChIInChI=1S/C14H27NO/c1-6-8-9-10-14(12(4)15)11(3)13(5)16-7-2/h12,14H,3,5-10,15H2,1-2,4H3/p+1
InChIKeyUSIMVGIVQYHSPG-UHFFFAOYSA-O
XLogP2.92
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-Ethoxy-3-methyl-4-methylidenehex-5-en-2-yl)azanium
CID 135014465
(5R,6S)-3-methyl-4-methylidene-6-(2-methylprop-2-enoxy)nonan-5-amine
CID 173924885
3-Methylidene-1-(oxolan-3-yl)pentan-1-amine
CID 66037812
3-Methylidene-1-(oxan-4-yl)pentan-1-amine
CID 66038049
3-Methylidene-1-(2-methyloxolan-3-yl)pentan-1-amine
CID 105006165
3-Methylidene-1-(5-methyloxolan-3-yl)pentan-1-amine
CID 105006259
4-Methyl-1-(2-methyloxolan-3-yl)pent-4-en-1-amine
CID 105039722
4-Methyl-1-(5-methyloxolan-3-yl)pent-4-en-1-amine
CID 105039824
1-Methoxy-2-methyl-6-methylideneoctan-4-amine
CID 105163883
1-Methoxy-2,7-dimethyloct-7-en-4-amine
CID 105182477
1-(2-Ethyloxolan-3-yl)-3-methylidenepentan-1-amine
CID 105728757
1-(2-Ethyloxolan-3-yl)-4-methylpent-4-en-1-amine
CID 105729322

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium?
The IUPAC name of 3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium (CID 135014867) is 3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium.
What is the SMILES notation for 3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium?
The canonical SMILES for 3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium is C=C(OCC)C(=C)C(CCCCC)C(C)[NH3+].
What is the InChIKey of 3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium?
The InChIKey is USIMVGIVQYHSPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27NO/c1-6-8-9-10-14(12(4)15)11(3)13(5)16-7-2/h12,14H,3,5-10,15H2,1-2,4H3/p+1.
What are the key properties of 3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium?
3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium has a molecular weight of 226.38 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxybuta-1,3-dien-2-yl)octan-2-ylazanium is sourced from PubChem (CID 135014867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).