3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid

C13H14O4 — CID 141222895

IUPAC3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid
SMILESC=CC(=O)Oc1cccc(CCC(=O)O)c1C
InChIInChI=1S/C13H14O4/c1-3-13(16)17-11-6-4-5-10(9(11)2)7-8-12(14)15/h3-6H,1,7-8H2,2H3,(H,14,15)
InChIKeyXXTHPPPIDCCDRY-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.10
Rot. Bonds5

About 3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid

3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid (PubChem CID 141222895) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid
PubChem CID141222895
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid
SMILESC=CC(=O)Oc1cccc(CCC(=O)O)c1C
InChIInChI=1S/C13H14O4/c1-3-13(16)17-11-6-4-5-10(9(11)2)7-8-12(14)15/h3-6H,1,7-8H2,2H3,(H,14,15)
InChIKeyXXTHPPPIDCCDRY-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
CID 174652422
CID 174652422
[2-(methylaminomethyl)phenyl] prop-2-enoate
CID 175008557
(2-hexadecylphenyl) prop-2-enoate
CID 141143244
naphthalen-1-yl prop-2-enoate
CID 10192638
(2-methyl-6-propylphenyl) prop-2-enoate
CID 141217583
(2-methoxyphenyl) prop-2-enoate
CID 22987486
(2-ethoxy-3-nonylphenyl) prop-2-enoate
CID 18622959
3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid
CID 67664882
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
[5-[(E)-3-prop-2-enoyloxybut-2-en-2-yl]oxynaphthalen-1-yl] prop-2-enoate
CID 118881544

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid?
The IUPAC name of 3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid (CID 141222895) is 3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid is C=CC(=O)Oc1cccc(CCC(=O)O)c1C.
What is the InChIKey of 3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid?
The InChIKey is XXTHPPPIDCCDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-13(16)17-11-6-4-5-10(9(11)2)7-8-12(14)15/h3-6H,1,7-8H2,2H3,(H,14,15).
What are the key properties of 3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid?
3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid is sourced from PubChem (CID 141222895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).