2-hydroxy-4-(2-hydroxyphenyl)butanal

C10H12O3 — CID 105438618

IUPAC2-hydroxy-4-(2-hydroxyphenyl)butanal
SMILESO=CC(O)CCc1ccccc1O
InChIInChI=1S/C10H12O3/c11-7-9(12)6-5-8-3-1-2-4-10(8)13/h1-4,7,9,12-13H,5-6H2
InChIKeyWXFHJZTXRTVYTM-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.88
Rot. Bonds4

About 2-hydroxy-4-(2-hydroxyphenyl)butanal

2-hydroxy-4-(2-hydroxyphenyl)butanal (PubChem CID 105438618) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-hydroxy-4-(2-hydroxyphenyl)butanal.

Molecular Properties

Compound Name2-hydroxy-4-(2-hydroxyphenyl)butanal
PubChem CID105438618
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-hydroxy-4-(2-hydroxyphenyl)butanal
SMILESO=CC(O)CCc1ccccc1O
InChIInChI=1S/C10H12O3/c11-7-9(12)6-5-8-3-1-2-4-10(8)13/h1-4,7,9,12-13H,5-6H2
InChIKeyWXFHJZTXRTVYTM-UHFFFAOYSA-N
XLogP0.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-hydroxyphenyl)butanal?
The IUPAC name of 2-hydroxy-4-(2-hydroxyphenyl)butanal (CID 105438618) is 2-hydroxy-4-(2-hydroxyphenyl)butanal.
What is the SMILES notation for 2-hydroxy-4-(2-hydroxyphenyl)butanal?
The canonical SMILES for 2-hydroxy-4-(2-hydroxyphenyl)butanal is O=CC(O)CCc1ccccc1O.
What is the InChIKey of 2-hydroxy-4-(2-hydroxyphenyl)butanal?
The InChIKey is WXFHJZTXRTVYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-7-9(12)6-5-8-3-1-2-4-10(8)13/h1-4,7,9,12-13H,5-6H2.
What are the key properties of 2-hydroxy-4-(2-hydroxyphenyl)butanal?
2-hydroxy-4-(2-hydroxyphenyl)butanal has a molecular weight of 180.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2-hydroxyphenyl)butanal is sourced from PubChem (CID 105438618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).