3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium

C11H22NO3+ — CID 174742352

IUPAC3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium
SMILESC=C(CC[N+](C)(C)C)C(=O)OCC(C)O
InChIInChI=1S/C11H22NO3/c1-9(6-7-12(3,4)5)11(14)15-8-10(2)13/h10,13H,1,6-8H2,2-5H3/q+1
InChIKeyYBNSJVZXHBUSCY-UHFFFAOYSA-N
MW216.30 g/mol
LogP0.56
Rot. Bonds6

About 3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium

3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium (PubChem CID 174742352) has the molecular formula C11H22NO3+ and a molecular weight of 216.30 g/mol. Its IUPAC name is 3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium.

Molecular Properties

Compound Name3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium
PubChem CID174742352
Molecular FormulaC11H22NO3+
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Name3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium
SMILESC=C(CC[N+](C)(C)C)C(=O)OCC(C)O
InChIInChI=1S/C11H22NO3/c1-9(6-7-12(3,4)5)11(14)15-8-10(2)13/h10,13H,1,6-8H2,2-5H3/q+1
InChIKeyYBNSJVZXHBUSCY-UHFFFAOYSA-N
XLogP0.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
CID 87776610
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753
2-hydroxypropoxycarbonyl(trimethyl)azanium
CID 175444209
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067128
1-prop-1-en-2-yloxypropan-2-ol
CID 15051326
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
methyl 5-hydroxy-2-methylidenehexanoate
CID 57168869
2-methylbutyl 2-methylidenebutanoate
CID 57090354
3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid
CID 154106907

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium?
The IUPAC name of 3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium (CID 174742352) is 3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium.
What is the SMILES notation for 3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium?
The canonical SMILES for 3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium is C=C(CC[N+](C)(C)C)C(=O)OCC(C)O.
What is the InChIKey of 3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium?
The InChIKey is YBNSJVZXHBUSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO3/c1-9(6-7-12(3,4)5)11(14)15-8-10(2)13/h10,13H,1,6-8H2,2-5H3/q+1.
What are the key properties of 3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium?
3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium has a molecular weight of 216.30 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium is sourced from PubChem (CID 174742352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).