2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid

C13H16O4 — CID 170988374

IUPAC2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid
SMILESC/C(=C\COc1ccc(CC(=O)O)cc1)CO
InChIInChI=1S/C13H16O4/c1-10(9-14)6-7-17-12-4-2-11(3-5-12)8-13(15)16/h2-6,14H,7-9H2,1H3,(H,15,16)/b10-6+
InChIKeyCKIXZWREVKEBOT-UXBLZVDNSA-N
MW236.27 g/mol
LogP1.63
Rot. Bonds6

About 2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid

2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid (PubChem CID 170988374) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid
PubChem CID170988374
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid
SMILESC/C(=C\COc1ccc(CC(=O)O)cc1)CO
InChIInChI=1S/C13H16O4/c1-10(9-14)6-7-17-12-4-2-11(3-5-12)8-13(15)16/h2-6,14H,7-9H2,1H3,(H,15,16)/b10-6+
InChIKeyCKIXZWREVKEBOT-UXBLZVDNSA-N
XLogP1.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.63
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

(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid
CID 164614265
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
(Z)-2-ethyl-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 113322820
2-[4-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693365
2-[4-(2-hydroxyacetyl)oxyphenyl]acetic acid
CID 117094928
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 115493793
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
1-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol
CID 115495898
2-methyl-4-(4-propylphenoxy)but-2-enoic acid
CID 77076248

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid (CID 170988374) is 2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid is C/C(=C\COc1ccc(CC(=O)O)cc1)CO.
What is the InChIKey of 2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid?
The InChIKey is CKIXZWREVKEBOT-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(9-14)6-7-17-12-4-2-11(3-5-12)8-13(15)16/h2-6,14H,7-9H2,1H3,(H,15,16)/b10-6+.
What are the key properties of 2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid?
2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid has a molecular weight of 236.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid is sourced from PubChem (CID 170988374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).