2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium

C14H22ClNO4 — CID 165360506

IUPAC2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.Cc1cc(Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C9H9ClO3.C5H14NO/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;1-6(2,3)4-5-7/h2-4H,5H2,1H3,(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyIETLGNFBTIIYBF-UHFFFAOYSA-M
MW303.79 g/mol
LogP0.46
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium

2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 165360506) has the molecular formula C14H22ClNO4 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium
PubChem CID165360506
Molecular FormulaC14H22ClNO4
Molecular Weight303.79 g/mol
Exact Mass303.12
IUPAC Name2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.Cc1cc(Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C9H9ClO3.C5H14NO/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;1-6(2,3)4-5-7/h2-4H,5H2,1H3,(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyIETLGNFBTIIYBF-UHFFFAOYSA-M
XLogP0.46
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium (CID 165360506) is 2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.Cc1cc(Cl)ccc1OCC(=O)[O-].
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is IETLGNFBTIIYBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO3.C5H14NO/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;1-6(2,3)4-5-7/h2-4H,5H2,1H3,(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium?
2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 303.79 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)acetate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 165360506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).