2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate

C13H27NO4 — CID 88777327

IUPAC2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate
SMILESC=C(C)COCC[N+](C)(C)CC(C)O.CC(=O)[O-]
InChIInChI=1S/C11H24NO2.C2H4O2/c1-10(2)9-14-7-6-12(4,5)8-11(3)13;1-2(3)4/h11,13H,1,6-9H2,2-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLAXVLBHMDKEYPT-UHFFFAOYSA-M
MW261.36 g/mol
LogP-0.21
Rot. Bonds7

About 2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate

2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate (PubChem CID 88777327) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate.

Molecular Properties

Compound Name2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate
PubChem CID88777327
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate
SMILESC=C(C)COCC[N+](C)(C)CC(C)O.CC(=O)[O-]
InChIInChI=1S/C11H24NO2.C2H4O2/c1-10(2)9-14-7-6-12(4,5)8-11(3)13;1-2(3)4/h11,13H,1,6-9H2,2-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLAXVLBHMDKEYPT-UHFFFAOYSA-M
XLogP-0.21
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride
CID 87407790
2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate;hydrochloride
CID 175459038
4-hydroxy-N-[2-(2-methylprop-2-enoxy)ethyl]pentanamide
CID 114469554
trimethyl-[3-(2-methylprop-2-enoxy)propyl]azanium
CID 88729862
potassium 2-methylprop-2-enyl carbonate
CID 175917909
[diacetyloxy(2-methylprop-2-enoxymethyl)silyl] acetate
CID 23065830
propan-2-yl 2-(2-methylprop-2-enoxy)acetate
CID 15892945
2-hydroxypropylazanium acetate
CID 22134549
2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid
CID 87259475
hydrogen carbonate;2-(2-methoxyethoxy)ethyl-(2-methoxyethyl)-dimethylazanium
CID 171569271
N-[2-(2-methylprop-2-enoxy)ethyl]-3-(propan-2-ylamino)propanamide
CID 114467955
2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]propanoic acid
CID 114465485

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate?
The IUPAC name of 2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate (CID 88777327) is 2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate.
What is the SMILES notation for 2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate?
The canonical SMILES for 2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate is C=C(C)COCC[N+](C)(C)CC(C)O.CC(=O)[O-].
What is the InChIKey of 2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate?
The InChIKey is LAXVLBHMDKEYPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24NO2.C2H4O2/c1-10(2)9-14-7-6-12(4,5)8-11(3)13;1-2(3)4/h11,13H,1,6-9H2,2-5H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate?
2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate has a molecular weight of 261.36 g/mol, XLogP of -0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium acetate is sourced from PubChem (CID 88777327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).