6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate

C13H23NO4 — CID 122613583

IUPAC6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate
SMILESC=C(C)C(=O)OCCCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C13H23NO4/c1-10(2)13(17)18-9-7-6-8-11(12(15)16)14(3,4)5/h11H,1,6-9H2,2-5H3
InChIKeyKEJIMYVYWPCMNU-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.10
Rot. Bonds8

About 6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate

6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate (PubChem CID 122613583) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate.

Molecular Properties

Compound Name6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate
PubChem CID122613583
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate
SMILESC=C(C)C(=O)OCCCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C13H23NO4/c1-10(2)13(17)18-9-7-6-8-11(12(15)16)14(3,4)5/h11H,1,6-9H2,2-5H3
InChIKeyKEJIMYVYWPCMNU-UHFFFAOYSA-N
XLogP0.10
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate
CID 87214594
3-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)propanoate
CID 122612020
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide
CID 140876270
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
azane;trimethyl-[5-(2-methylprop-2-enoyloxy)pentan-2-yl]azanium;chloride;hydrochloride
CID 174806210
5-methoxyhexyl 2-methylprop-2-enoate
CID 164776175
2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181
[9-hydroxy-8-(hydroxymethyl)nonyl] 2-methylprop-2-enoate
CID 23046622
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate
CID 174564236

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate?
The IUPAC name of 6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate (CID 122613583) is 6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate.
What is the SMILES notation for 6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate?
The canonical SMILES for 6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate is C=C(C)C(=O)OCCCCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate?
The InChIKey is KEJIMYVYWPCMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(2)13(17)18-9-7-6-8-11(12(15)16)14(3,4)5/h11H,1,6-9H2,2-5H3.
What are the key properties of 6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate?
6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate has a molecular weight of 257.33 g/mol, XLogP of 0.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate is sourced from PubChem (CID 122613583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).