(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid

C11H12O4 — CID 63653773

IUPAC(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccccc1CO
InChIInChI=1S/C11H12O4/c12-8-9-4-1-2-5-10(9)15-7-3-6-11(13)14/h1-6,12H,7-8H2,(H,13,14)/b6-3+
InChIKeyNNNLEGKEXWPWKZ-ZZXKWVIFSA-N
MW208.21 g/mol
LogP1.20
Rot. Bonds5

About (E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid

(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid (PubChem CID 63653773) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid
PubChem CID63653773
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccccc1CO
InChIInChI=1S/C11H12O4/c12-8-9-4-1-2-5-10(9)15-7-3-6-11(13)14/h1-6,12H,7-8H2,(H,13,14)/b6-3+
InChIKeyNNNLEGKEXWPWKZ-ZZXKWVIFSA-N
XLogP1.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.20
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

(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
(E)-4-(2-iodophenoxy)but-2-enoic acid
CID 62342305
(E)-4-(2-chlorophenoxy)but-2-enoic acid
CID 62342104
(2-prop-2-enoxyphenyl)methanol
CID 11137475
(E)-4-(2-acetamidophenoxy)but-2-enoic acid
CID 55065855
4-(2-prop-1-enylphenoxy)but-2-enoic acid
CID 76940552
2-[2-[(E)-but-2-enoxy]phenyl]acetic acid
CID 80742416
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
CID 63690278
1-(chloromethyl)-2-[(E)-4-[2-(chloromethyl)phenoxy]but-2-enoxy]benzene
CID 101421270
(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
CID 62342499
2-amino-3-[2-(hydroxymethyl)phenoxy]-2-phenylpropanamide
CID 63654675
[2-(hydroxymethyl)phenyl] formate
CID 54203489

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid (CID 63653773) is (E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid is O=C(O)/C=C/COc1ccccc1CO.
What is the InChIKey of (E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid?
The InChIKey is NNNLEGKEXWPWKZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H12O4/c12-8-9-4-1-2-5-10(9)15-7-3-6-11(13)14/h1-6,12H,7-8H2,(H,13,14)/b6-3+.
What are the key properties of (E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid?
(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid is sourced from PubChem (CID 63653773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).