(1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium

C14H26NO2+ — CID 101084854

IUPAC(1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](C)(CC=C)C(CCC)C(=O)OCC
InChIInChI=1S/C14H26NO2/c1-6-10-13(14(16)17-9-4)15(5,11-7-2)12-8-3/h7-8,13H,2-3,6,9-12H2,1,4-5H3/q+1
InChIKeyBYOCZEIJZIUGEN-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.54
Rot. Bonds9

About (1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium

(1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium (PubChem CID 101084854) has the molecular formula C14H26NO2+ and a molecular weight of 240.37 g/mol. Its IUPAC name is (1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name(1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium
PubChem CID101084854
Molecular FormulaC14H26NO2+
Molecular Weight240.37 g/mol
Exact Mass240.20
IUPAC Name(1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](C)(CC=C)C(CCC)C(=O)OCC
InChIInChI=1S/C14H26NO2/c1-6-10-13(14(16)17-9-4)15(5,11-7-2)12-8-3/h7-8,13H,2-3,6,9-12H2,1,4-5H3/q+1
InChIKeyBYOCZEIJZIUGEN-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
CID 62951544
ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032
[1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium
CID 19843594
ethene;ethyl 2-propylpentanoate
CID 160741230
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
ethyl (2R,3S)-3-hydroxy-2-propylpent-4-enoate
CID 93481404
ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778
(7-amino-2-methyl-3-oxohept-1-en-4-yl)-dodecyl-methyl-prop-2-enylazanium
CID 174527147
ethyl 2-(1-hydroxyethyl)hept-6-enoate
CID 10726713
1-hydroxypropyl-methyl-bis(prop-2-enyl)azanium
CID 174856591
diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate
CID 10562351

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium?
The IUPAC name of (1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium (CID 101084854) is (1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium.
What is the SMILES notation for (1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium?
The canonical SMILES for (1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium is C=CC[N+](C)(CC=C)C(CCC)C(=O)OCC.
What is the InChIKey of (1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium?
The InChIKey is BYOCZEIJZIUGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26NO2/c1-6-10-13(14(16)17-9-4)15(5,11-7-2)12-8-3/h7-8,13H,2-3,6,9-12H2,1,4-5H3/q+1.
What are the key properties of (1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium?
(1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium has a molecular weight of 240.37 g/mol, XLogP of 2.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopentan-2-yl)-methyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 101084854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).