2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium

C13H26NO3+ — CID 175345950

IUPAC2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium
SMILESCCCCOC(=O)C(C)=COCC[N+](C)(C)C
InChIInChI=1S/C13H26NO3/c1-6-7-9-17-13(15)12(2)11-16-10-8-14(3,4)5/h11H,6-10H2,1-5H3/q+1
InChIKeyJCARJWTZBKKNTF-UHFFFAOYSA-N
MW244.35 g/mol
LogP1.96
Rot. Bonds8

About 2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium

2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium (PubChem CID 175345950) has the molecular formula C13H26NO3+ and a molecular weight of 244.35 g/mol. Its IUPAC name is 2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium
PubChem CID175345950
Molecular FormulaC13H26NO3+
Molecular Weight244.35 g/mol
Exact Mass244.19
IUPAC Name2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium
SMILESCCCCOC(=O)C(C)=COCC[N+](C)(C)C
InChIInChI=1S/C13H26NO3/c1-6-7-9-17-13(15)12(2)11-16-10-8-14(3,4)5/h11H,6-10H2,1-5H3/q+1
InChIKeyJCARJWTZBKKNTF-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
dodecyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methylprop-2-enoate
CID 123232921
dodecyl 3-[2-(2-hydroxyethoxy)ethoxy]-2-methylprop-2-enoate
CID 123776236
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
butyl (E)-2-methyl-3-trimethylsilylprop-2-enoate
CID 142685966
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
undecyl (E)-2-methylbut-2-enoate
CID 91701896

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium?
The IUPAC name of 2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium (CID 175345950) is 2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium is CCCCOC(=O)C(C)=COCC[N+](C)(C)C.
What is the InChIKey of 2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium?
The InChIKey is JCARJWTZBKKNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO3/c1-6-7-9-17-13(15)12(2)11-16-10-8-14(3,4)5/h11H,6-10H2,1-5H3/q+1.
What are the key properties of 2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium?
2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium has a molecular weight of 244.35 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium is sourced from PubChem (CID 175345950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).