(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid

C12H14O4 — CID 63775060

IUPAC(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
SMILESCOc1ccc(OC/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-9(7-12(13)14)8-16-11-5-3-10(15-2)4-6-11/h3-7H,8H2,1-2H3,(H,13,14)/b9-7+
InChIKeyKZXWUBSTDNMQSL-VQHVLOKHSA-N
MW222.24 g/mol
LogP2.10
Rot. Bonds5

About (E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid

(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid (PubChem CID 63775060) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
PubChem CID63775060
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
SMILESCOc1ccc(OC/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-9(7-12(13)14)8-16-11-5-3-10(15-2)4-6-11/h3-7H,8H2,1-2H3,(H,13,14)/b9-7+
InChIKeyKZXWUBSTDNMQSL-VQHVLOKHSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.10
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

4-(4-iodophenoxy)-3-methylbut-2-enoic acid
CID 77005580
(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775215
3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid
CID 77005451
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid
CID 113497364
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77005623
4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
CID 77059520
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
CID 55236131
1-(4-methoxyphenoxy)butane-2,3-dione
CID 69127399
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103256077

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid (CID 63775060) is (E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid is COc1ccc(OC/C(C)=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid?
The InChIKey is KZXWUBSTDNMQSL-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(7-12(13)14)8-16-11-5-3-10(15-2)4-6-11/h3-7H,8H2,1-2H3,(H,13,14)/b9-7+.
What are the key properties of (E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid?
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 63775060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).