3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid

C14H16O4 — CID 77005451

IUPAC3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid
SMILESCCC(=O)c1ccc(OCC(C)=CC(=O)O)cc1
InChIInChI=1S/C14H16O4/c1-3-13(15)11-4-6-12(7-5-11)18-9-10(2)8-14(16)17/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyJICUXXIYRVRBJS-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.69
Rot. Bonds6

About 3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid

3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid (PubChem CID 77005451) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid
PubChem CID77005451
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid
SMILESCCC(=O)c1ccc(OCC(C)=CC(=O)O)cc1
InChIInChI=1S/C14H16O4/c1-3-13(15)11-4-6-12(7-5-11)18-9-10(2)8-14(16)17/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyJICUXXIYRVRBJS-UHFFFAOYSA-N
XLogP2.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775215
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
4-(4-iodophenoxy)-3-methylbut-2-enoic acid
CID 77005580
(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid
CID 113497364
1-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]propan-1-one
CID 158571654
1-(4-propanoylphenoxy)pentan-2-one
CID 62043613
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
CID 55236326
3-(4-propanoylphenoxy)propanoic acid
CID 3050237
1-[4-[2-oxo-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 17234094
N-ethyl-N-methyl-2-(4-propanoylphenoxy)acetamide
CID 43243911
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid (CID 77005451) is 3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid is CCC(=O)c1ccc(OCC(C)=CC(=O)O)cc1.
What is the InChIKey of 3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid?
The InChIKey is JICUXXIYRVRBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-13(15)11-4-6-12(7-5-11)18-9-10(2)8-14(16)17/h4-8H,3,9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid?
3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid is sourced from PubChem (CID 77005451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).