4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid

C12H13ClO3 — CID 77076361

IUPAC4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid
SMILESCC(=CCOc1ccc(C)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClO3/c1-8-3-4-11(10(13)7-8)16-6-5-9(2)12(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyTXIMXJWHDSIVKQ-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.06
Rot. Bonds4

About 4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid

4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid (PubChem CID 77076361) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid
PubChem CID77076361
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid
SMILESCC(=CCOc1ccc(C)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClO3/c1-8-3-4-11(10(13)7-8)16-6-5-9(2)12(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyTXIMXJWHDSIVKQ-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid
CID 77075772
methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
CID 77076214
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
4-(2-chloro-5-methylphenoxy)but-2-enoic acid
CID 76940745
N-[2-(2-chloro-4-methylphenoxy)ethyl]acetamide
CID 71171524
4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
CID 77101568
1-(2-bromophenyl)-2-(2-chloro-4-methylphenoxy)ethanone
CID 62673255
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
4-(2-chloro-4-methylphenoxy)butanehydrazide
CID 54793096
2-(2-chloro-4-methylphenoxy)-1-cyclopentylethanone
CID 104752067

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid (CID 77076361) is 4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid is CC(=CCOc1ccc(C)cc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid?
The InChIKey is TXIMXJWHDSIVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8-3-4-11(10(13)7-8)16-6-5-9(2)12(14)15/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid?
4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid has a molecular weight of 240.69 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77076361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).