4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid

C13H10O5 — CID 118218540

IUPAC4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid
SMILESC=C(C)C(=O)OC#COc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H10O5/c1-9(2)13(16)18-8-7-17-11-5-3-10(4-6-11)12(14)15/h3-6H,1H2,2H3,(H,14,15)
InChIKeyYEUYHFOVNRFRCI-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.80
Rot. Bonds3

About 4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid

4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid (PubChem CID 118218540) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid
PubChem CID118218540
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid
SMILESC=C(C)C(=O)OC#COc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H10O5/c1-9(2)13(16)18-8-7-17-11-5-3-10(4-6-11)12(14)15/h3-6H,1H2,2H3,(H,14,15)
InChIKeyYEUYHFOVNRFRCI-UHFFFAOYSA-N
XLogP1.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.80
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-prop-2-enoyloxyethynoxy)benzoic acid
CID 118218539
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
acetic acid;terephthalic acid
CID 158530154
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964
4-(4-acetylphenoxy)benzoic acid
CID 60723234
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
CID 174502958
3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid
CID 66649761
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid?
The IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid (CID 118218540) is 4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid?
The canonical SMILES for 4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid is C=C(C)C(=O)OC#COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid?
The InChIKey is YEUYHFOVNRFRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c1-9(2)13(16)18-8-7-17-11-5-3-10(4-6-11)12(14)15/h3-6H,1H2,2H3,(H,14,15).
What are the key properties of 4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid?
4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid has a molecular weight of 246.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid is sourced from PubChem (CID 118218540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).