2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid

C14H16O3 — CID 77075220

IUPAC2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid
SMILESC=CCc1ccccc1OCC=C(C)C(=O)O
InChIInChI=1S/C14H16O3/c1-3-6-12-7-4-5-8-13(12)17-10-9-11(2)14(15)16/h3-5,7-9H,1,6,10H2,2H3,(H,15,16)
InChIKeyNYYFMECZWBUFRT-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.82
Rot. Bonds6

About 2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid

2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid (PubChem CID 77075220) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid
PubChem CID77075220
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid
SMILESC=CCc1ccccc1OCC=C(C)C(=O)O
InChIInChI=1S/C14H16O3/c1-3-6-12-7-4-5-8-13(12)17-10-9-11(2)14(15)16/h3-5,7-9H,1,6,10H2,2H3,(H,15,16)
InChIKeyNYYFMECZWBUFRT-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
1-(2-prop-2-enylphenoxy)pentan-2-one
CID 62044058
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
2-methyl-3-(2-prop-2-enylphenyl)prop-2-enoic acid
CID 67283763
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
CID 81092362
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880
N-(2-methoxyethyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 2072678
1-(methylsulfanylmethoxy)-2-prop-2-enylbenzene
CID 14224427
2-methylprop-2-enoic acid;2-prop-2-enylphenol
CID 70155060

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid (CID 77075220) is 2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid is C=CCc1ccccc1OCC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid?
The InChIKey is NYYFMECZWBUFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-6-12-7-4-5-8-13(12)17-10-9-11(2)14(15)16/h3-5,7-9H,1,6,10H2,2H3,(H,15,16).
What are the key properties of 2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid?
2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid is sourced from PubChem (CID 77075220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).