(S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium

C15H30NO2+ — CID 170124321

IUPAC(S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium
SMILESC/C=C/C(=O)OCC[N@@+](CC)(CCC)CCCC
InChIInChI=1S/C15H30NO2/c1-5-9-12-16(8-4,11-7-3)13-14-18-15(17)10-6-2/h6,10H,5,7-9,11-14H2,1-4H3/q+1/b10-6+/t16-/m0/s1
InChIKeyYUVRFRLUYGULEX-DHINHOHASA-N
MW256.41 g/mol
LogP3.15
Rot. Bonds10

About (S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium

(S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium (PubChem CID 170124321) has the molecular formula C15H30NO2+ and a molecular weight of 256.41 g/mol. Its IUPAC name is (S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium.

Molecular Properties

Compound Name(S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium
PubChem CID170124321
Molecular FormulaC15H30NO2+
Molecular Weight256.41 g/mol
Exact Mass256.23
IUPAC Name(S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium
SMILESC/C=C/C(=O)OCC[N@@+](CC)(CCC)CCCC
InChIInChI=1S/C15H30NO2/c1-5-9-12-16(8-4,11-7-3)13-14-18-15(17)10-6-2/h6,10H,5,7-9,11-14H2,1-4H3/q+1/b10-6+/t16-/m0/s1
InChIKeyYUVRFRLUYGULEX-DHINHOHASA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl-ethyl-[2-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyethyl]-propylazanium
CID 170177702
2-[(E)-but-2-enoyl]oxyethyl-triethylazanium;2-[(E)-but-2-enoyl]oxyethyl-trimethylazanium;butyl-ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propylazanium;butyl-ethyl-(2-prop-2-enoyloxyethyl)-propylazanium;ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dipropylazanium;ethyl-(2-prop-2-enoyloxyethyl)-dipropylazanium;triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;triethyl(2-prop-2-enoyloxyethyl)azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 159173358
2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium;2-[(E)-but-2-enoyl]oxyethyl-ethyl-dipropylazanium;2-[(E)-but-2-enoyl]oxyethyl-triethylazanium;2-[(E)-but-2-enoyl]oxyethyl-trimethylazanium;butyl-ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propylazanium;triethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium;trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium
CID 162025909
dodecyl (E)-but-2-enoate
CID 5462914
dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium
CID 157324966
2-butanoyloxyethyl-butyl-ethyl-propylazanium;2-butanoyloxyethyl-ethyl-dipropylazanium;butyl-ethyl-(2-pentanoyloxyethyl)-propylazanium;ethyl-(2-pentanoyloxyethyl)-dipropylazanium;triethyl(2-pentanoyloxyethyl)azanium;trimethyl(2-pentanoyloxyethyl)azanium
CID 164959500
2-[(Z)-but-2-en-2-yl]oxyethyl-ethyl-dipropylazanium
CID 174009854
(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
CID 87749569
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
CID 141239684
dibutyl-ethyl-propylazanium hydroxide
CID 126618313
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide
CID 141251217

Frequently Asked Questions

What is the IUPAC name of (S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium?
The IUPAC name of (S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium (CID 170124321) is (S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium.
What is the SMILES notation for (S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium?
The canonical SMILES for (S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium is C/C=C/C(=O)OCC[N@@+](CC)(CCC)CCCC.
What is the InChIKey of (S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium?
The InChIKey is YUVRFRLUYGULEX-DHINHOHASA-N. The full InChI is InChI=1S/C15H30NO2/c1-5-9-12-16(8-4,11-7-3)13-14-18-15(17)10-6-2/h6,10H,5,7-9,11-14H2,1-4H3/q+1/b10-6+/t16-/m0/s1.
What are the key properties of (S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium?
(S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium has a molecular weight of 256.41 g/mol, XLogP of 3.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium is sourced from PubChem (CID 170124321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).