3-[(E)-4-hydroxybut-2-enoxy]benzoic acid

C11H12O4 — CID 165145784

IUPAC3-[(E)-4-hydroxybut-2-enoxy]benzoic acid
SMILESO=C(O)c1cccc(OC/C=C/CO)c1
InChIInChI=1S/C11H12O4/c12-6-1-2-7-15-10-5-3-4-9(8-10)11(13)14/h1-5,8,12H,6-7H2,(H,13,14)/b2-1+
InChIKeyRWRALDYXMDXCNR-OWOJBTEDSA-N
MW208.21 g/mol
LogP1.31
Rot. Bonds5

About 3-[(E)-4-hydroxybut-2-enoxy]benzoic acid

3-[(E)-4-hydroxybut-2-enoxy]benzoic acid (PubChem CID 165145784) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-[(E)-4-hydroxybut-2-enoxy]benzoic acid.

Molecular Properties

Compound Name3-[(E)-4-hydroxybut-2-enoxy]benzoic acid
PubChem CID165145784
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-[(E)-4-hydroxybut-2-enoxy]benzoic acid
SMILESO=C(O)c1cccc(OC/C=C/CO)c1
InChIInChI=1S/C11H12O4/c12-6-1-2-7-15-10-5-3-4-9(8-10)11(13)14/h1-5,8,12H,6-7H2,(H,13,14)/b2-1+
InChIKeyRWRALDYXMDXCNR-OWOJBTEDSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68669942
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid
CID 106436639
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-[(4-ethenylphenyl)methoxy]benzoic acid
CID 168678013
ethyl 3-but-2-enoxybenzoate
CID 57207462

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-hydroxybut-2-enoxy]benzoic acid?
The IUPAC name of 3-[(E)-4-hydroxybut-2-enoxy]benzoic acid (CID 165145784) is 3-[(E)-4-hydroxybut-2-enoxy]benzoic acid.
What is the SMILES notation for 3-[(E)-4-hydroxybut-2-enoxy]benzoic acid?
The canonical SMILES for 3-[(E)-4-hydroxybut-2-enoxy]benzoic acid is O=C(O)c1cccc(OC/C=C/CO)c1.
What is the InChIKey of 3-[(E)-4-hydroxybut-2-enoxy]benzoic acid?
The InChIKey is RWRALDYXMDXCNR-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H12O4/c12-6-1-2-7-15-10-5-3-4-9(8-10)11(13)14/h1-5,8,12H,6-7H2,(H,13,14)/b2-1+.
What are the key properties of 3-[(E)-4-hydroxybut-2-enoxy]benzoic acid?
3-[(E)-4-hydroxybut-2-enoxy]benzoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-hydroxybut-2-enoxy]benzoic acid is sourced from PubChem (CID 165145784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).