methyl 2-(2-methylphenoxy)but-2-enoate

C12H14O3 — CID 57165556

IUPACmethyl 2-(2-methylphenoxy)but-2-enoate
SMILESCC=C(Oc1ccccc1C)C(=O)OC
InChIInChI=1S/C12H14O3/c1-4-10(12(13)14-3)15-11-8-6-5-7-9(11)2/h4-8H,1-3H3
InChIKeyWAGJMELFXRSTNI-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.45
Rot. Bonds3

About methyl 2-(2-methylphenoxy)but-2-enoate

methyl 2-(2-methylphenoxy)but-2-enoate (PubChem CID 57165556) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 2-(2-methylphenoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2-methylphenoxy)but-2-enoate
PubChem CID57165556
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 2-(2-methylphenoxy)but-2-enoate
SMILESCC=C(Oc1ccccc1C)C(=O)OC
InChIInChI=1S/C12H14O3/c1-4-10(12(13)14-3)15-11-8-6-5-7-9(11)2/h4-8H,1-3H3
InChIKeyWAGJMELFXRSTNI-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
CID 14569248
(2-methylphenyl) 2-methoxy-3-phenylprop-2-enoate
CID 171485584
dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate
CID 54696165
1-[(E)-but-2-en-2-yl]oxy-2-methylbenzene
CID 23533291
methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate
CID 173287399
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
(2-methylphenyl) 3-methoxyprop-2-enoate
CID 57171911
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
ethyl (E)-2-[2-(hydroxymethyl)phenoxy]but-2-enoate
CID 15741893
dimethyl (Z)-2-(2-methoxycarbonylphenoxy)but-2-enedioate
CID 15941611

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylphenoxy)but-2-enoate?
The IUPAC name of methyl 2-(2-methylphenoxy)but-2-enoate (CID 57165556) is methyl 2-(2-methylphenoxy)but-2-enoate.
What is the SMILES notation for methyl 2-(2-methylphenoxy)but-2-enoate?
The canonical SMILES for methyl 2-(2-methylphenoxy)but-2-enoate is CC=C(Oc1ccccc1C)C(=O)OC.
What is the InChIKey of methyl 2-(2-methylphenoxy)but-2-enoate?
The InChIKey is WAGJMELFXRSTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-10(12(13)14-3)15-11-8-6-5-7-9(11)2/h4-8H,1-3H3.
What are the key properties of methyl 2-(2-methylphenoxy)but-2-enoate?
methyl 2-(2-methylphenoxy)but-2-enoate has a molecular weight of 206.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylphenoxy)but-2-enoate is sourced from PubChem (CID 57165556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).