4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde

C17H18O3 — CID 20556574

IUPAC4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde
SMILESCCC(C)(c1ccccc1O)c1cc(C=O)ccc1O
InChIInChI=1S/C17H18O3/c1-3-17(2,13-6-4-5-7-15(13)19)14-10-12(11-18)8-9-16(14)20/h4-11,19-20H,3H2,1-2H3
InChIKeyTXVKUCCVQLXFGB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.63
Rot. Bonds4

About 4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde

4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde (PubChem CID 20556574) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde
PubChem CID20556574
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde
SMILESCCC(C)(c1ccccc1O)c1cc(C=O)ccc1O
InChIInChI=1S/C17H18O3/c1-3-17(2,13-6-4-5-7-15(13)19)14-10-12(11-18)8-9-16(14)20/h4-11,19-20H,3H2,1-2H3
InChIKeyTXVKUCCVQLXFGB-UHFFFAOYSA-N
XLogP3.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.63
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 4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde?
The IUPAC name of 4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde (CID 20556574) is 4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde.
What is the SMILES notation for 4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde?
The canonical SMILES for 4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde is CCC(C)(c1ccccc1O)c1cc(C=O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde?
The InChIKey is TXVKUCCVQLXFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-3-17(2,13-6-4-5-7-15(13)19)14-10-12(11-18)8-9-16(14)20/h4-11,19-20H,3H2,1-2H3.
What are the key properties of 4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde?
4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde has a molecular weight of 270.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde is sourced from PubChem (CID 20556574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).