(5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride

C11H21Cl2NO3 — CID 88759532

IUPAC(5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride
SMILESC=C(C)C(=O)O[N+](C)(C)C(C)CC(O)CCl.[Cl-]
InChIInChI=1S/C11H21ClNO3.ClH/c1-8(2)11(15)16-13(4,5)9(3)6-10(14)7-12;/h9-10,14H,1,6-7H2,2-5H3;1H/q+1;/p-1
InChIKeyOJPVQBORINPKHE-UHFFFAOYSA-M
MW286.20 g/mol
LogP-1.52
Rot. Bonds6

About (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride

(5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride (PubChem CID 88759532) has the molecular formula C11H21Cl2NO3 and a molecular weight of 286.20 g/mol. Its IUPAC name is (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride.

Molecular Properties

Compound Name(5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride
PubChem CID88759532
Molecular FormulaC11H21Cl2NO3
Molecular Weight286.20 g/mol
Exact Mass285.09
IUPAC Name(5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride
SMILESC=C(C)C(=O)O[N+](C)(C)C(C)CC(O)CCl.[Cl-]
InChIInChI=1S/C11H21ClNO3.ClH/c1-8(2)11(15)16-13(4,5)9(3)6-10(14)7-12;/h9-10,14H,1,6-7H2,2-5H3;1H/q+1;/p-1
InChIKeyOJPVQBORINPKHE-UHFFFAOYSA-M
XLogP-1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 3022464
(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium
CID 174412638
2-(2-methylprop-2-enoyloxy)ethyl 3-chloro-2-methylpropanoate
CID 169323749
azane;trimethyl-[5-(2-methylprop-2-enoyloxy)pentan-2-yl]azanium;chloride;hydrochloride
CID 174806210
triethyl(2-methylprop-2-enoyloxy)azanium chloride
CID 22385402
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate
CID 174564236
[(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate
CID 87407373
3-(3-chloro-2-hydroxypropyl)pentane-2,4-dione
CID 45378845
triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546
3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 71431738
diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
CID 19800674

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride?
The IUPAC name of (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride (CID 88759532) is (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride.
What is the SMILES notation for (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride?
The canonical SMILES for (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride is C=C(C)C(=O)O[N+](C)(C)C(C)CC(O)CCl.[Cl-].
What is the InChIKey of (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride?
The InChIKey is OJPVQBORINPKHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21ClNO3.ClH/c1-8(2)11(15)16-13(4,5)9(3)6-10(14)7-12;/h9-10,14H,1,6-7H2,2-5H3;1H/q+1;/p-1.
What are the key properties of (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride?
(5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride has a molecular weight of 286.20 g/mol, XLogP of -1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride is sourced from PubChem (CID 88759532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).