2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid

C12H14O4 — CID 70357174

IUPAC2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(CC=CCO)c1
InChIInChI=1S/C12H14O4/c13-6-2-1-3-10-7-9(8-12(15)16)4-5-11(10)14/h1-2,4-5,7,13-14H,3,6,8H2,(H,15,16)
InChIKeyPPDOLXMWVNMBAB-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.11
Rot. Bonds5

About 2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid

2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid (PubChem CID 70357174) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid
PubChem CID70357174
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(CC=CCO)c1
InChIInChI=1S/C12H14O4/c13-6-2-1-3-10-7-9(8-12(15)16)4-5-11(10)14/h1-2,4-5,7,13-14H,3,6,8H2,(H,15,16)
InChIKeyPPDOLXMWVNMBAB-UHFFFAOYSA-N
XLogP1.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid?
The IUPAC name of 2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid (CID 70357174) is 2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid is O=C(O)Cc1ccc(O)c(CC=CCO)c1.
What is the InChIKey of 2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid?
The InChIKey is PPDOLXMWVNMBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-6-2-1-3-10-7-9(8-12(15)16)4-5-11(10)14/h1-2,4-5,7,13-14H,3,6,8H2,(H,15,16).
What are the key properties of 2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid?
2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid is sourced from PubChem (CID 70357174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).