2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid

C13H14O4 — CID 4763763

IUPAC2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid
SMILESC=CCc1cc(C=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C13H14O4/c1-3-4-11-7-10(8-14)5-6-12(11)17-9(2)13(15)16/h3,5-9H,1,4H2,2H3,(H,15,16)
InChIKeyOBFVQXCPAZGNGL-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.08
Rot. Bonds6

About 2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid

2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid (PubChem CID 4763763) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid
PubChem CID4763763
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid
SMILESC=CCc1cc(C=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C13H14O4/c1-3-4-11-7-10(8-14)5-6-12(11)17-9(2)13(15)16/h3,5-9H,1,4H2,2H3,(H,15,16)
InChIKeyOBFVQXCPAZGNGL-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-ethoxy-2-prop-2-enylphenoxy)propanoic acid
CID 30045988
(2R)-2-(2-fluoro-4-formylphenoxy)propanoic acid
CID 107685172
2-(4-ethoxy-2-prop-2-enylphenoxy)-2-fluoroacetic acid
CID 79356851
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
[(4-propan-2-yloxy-3-prop-2-enylphenyl)methylideneamino]urea
CID 168532903
4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde
CID 118801726
3-benzyl-4-prop-2-enoxybenzaldehyde
CID 130337135
4-(4-ethoxy-2-prop-2-enylphenoxy)pentan-2-one
CID 64697737
4-prop-2-enoxy-3-(prop-2-enoxymethyl)benzaldehyde
CID 10704725
2-[2-(1,1-difluoropropyl)-4-ethenylphenoxy]propanoic acid
CID 175190331
2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid
CID 87980759
2-(2-ethoxy-4-formylphenoxy)butanoic acid
CID 64662356

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid?
The IUPAC name of 2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid (CID 4763763) is 2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid.
What is the SMILES notation for 2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid?
The canonical SMILES for 2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid is C=CCc1cc(C=O)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid?
The InChIKey is OBFVQXCPAZGNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-4-11-7-10(8-14)5-6-12(11)17-9(2)13(15)16/h3,5-9H,1,4H2,2H3,(H,15,16).
What are the key properties of 2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid?
2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid is sourced from PubChem (CID 4763763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).