(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid

C13H14O5 — CID 164614265

IUPAC(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid
SMILESC/C(=C/COc1ccc(CC(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H14O5/c1-9(13(16)17)6-7-18-11-4-2-10(3-5-11)8-12(14)15/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)/b9-6-
InChIKeyGGOHQKPGKPTFRJ-TWGQIWQCSA-N
MW250.25 g/mol
LogP1.72
Rot. Bonds6

About (Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid

(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid (PubChem CID 164614265) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid
PubChem CID164614265
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid
SMILESC/C(=C/COc1ccc(CC(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H14O5/c1-9(13(16)17)6-7-18-11-4-2-10(3-5-11)8-12(14)15/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)/b9-6-
InChIKeyGGOHQKPGKPTFRJ-TWGQIWQCSA-N
XLogP1.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid
CID 170988374
2-methyl-4-(4-propylphenoxy)but-2-enoic acid
CID 77076248
4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77075751
4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
CID 77076218
(Z)-2-ethyl-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 113322820
2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]phenyl]acetic acid
CID 10177794
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
CID 77100433
(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 115493793
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid (CID 164614265) is (Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid is C/C(=C/COc1ccc(CC(=O)O)cc1)C(=O)O.
What is the InChIKey of (Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid?
The InChIKey is GGOHQKPGKPTFRJ-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H14O5/c1-9(13(16)17)6-7-18-11-4-2-10(3-5-11)8-12(14)15/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)/b9-6-.
What are the key properties of (Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid?
(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid is sourced from PubChem (CID 164614265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).