4-(2-prop-2-enoyloxyethynoxy)benzoic acid

C12H8O5 — CID 118218539

IUPAC4-(2-prop-2-enoyloxyethynoxy)benzoic acid
SMILESC=CC(=O)OC#COc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H8O5/c1-2-11(13)17-8-7-16-10-5-3-9(4-6-10)12(14)15/h2-6H,1H2,(H,14,15)
InChIKeyMTLISODIRZCYIA-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.41
Rot. Bonds3

About 4-(2-prop-2-enoyloxyethynoxy)benzoic acid

4-(2-prop-2-enoyloxyethynoxy)benzoic acid (PubChem CID 118218539) has the molecular formula C12H8O5 and a molecular weight of 232.19 g/mol. Its IUPAC name is 4-(2-prop-2-enoyloxyethynoxy)benzoic acid.

Molecular Properties

Compound Name4-(2-prop-2-enoyloxyethynoxy)benzoic acid
PubChem CID118218539
Molecular FormulaC12H8O5
Molecular Weight232.19 g/mol
Exact Mass232.04
IUPAC Name4-(2-prop-2-enoyloxyethynoxy)benzoic acid
SMILESC=CC(=O)OC#COc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H8O5/c1-2-11(13)17-8-7-16-10-5-3-9(4-6-10)12(14)15/h2-6H,1H2,(H,14,15)
InChIKeyMTLISODIRZCYIA-UHFFFAOYSA-N
XLogP1.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid
CID 118218540
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
6-prop-2-enoyloxynaphthalene-2-carboxylic acid;hydrochloride
CID 66781745
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
bis(prop-1-ene);terephthalic acid
CID 159254525
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
ethene;terephthalic acid
CID 18755810
terephthalic acid
CID 160582437

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-enoyloxyethynoxy)benzoic acid?
The IUPAC name of 4-(2-prop-2-enoyloxyethynoxy)benzoic acid (CID 118218539) is 4-(2-prop-2-enoyloxyethynoxy)benzoic acid.
What is the SMILES notation for 4-(2-prop-2-enoyloxyethynoxy)benzoic acid?
The canonical SMILES for 4-(2-prop-2-enoyloxyethynoxy)benzoic acid is C=CC(=O)OC#COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-prop-2-enoyloxyethynoxy)benzoic acid?
The InChIKey is MTLISODIRZCYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O5/c1-2-11(13)17-8-7-16-10-5-3-9(4-6-10)12(14)15/h2-6H,1H2,(H,14,15).
What are the key properties of 4-(2-prop-2-enoyloxyethynoxy)benzoic acid?
4-(2-prop-2-enoyloxyethynoxy)benzoic acid has a molecular weight of 232.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enoyloxyethynoxy)benzoic acid is sourced from PubChem (CID 118218539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).