3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde

C19H18O3 — CID 11709122

IUPAC3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde
SMILESCC(C)(C)c1cc(C#Cc2ccc(O)cc2)cc(C=O)c1O
InChIInChI=1S/C19H18O3/c1-19(2,3)17-11-14(10-15(12-20)18(17)22)5-4-13-6-8-16(21)9-7-13/h6-12,21-22H,1-3H3
InChIKeyMDENOYUASDQNDH-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.61
Rot. Bonds1

About 3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde

3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde (PubChem CID 11709122) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde
PubChem CID11709122
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde
SMILESCC(C)(C)c1cc(C#Cc2ccc(O)cc2)cc(C=O)c1O
InChIInChI=1S/C19H18O3/c1-19(2,3)17-11-14(10-15(12-20)18(17)22)5-4-13-6-8-16(21)9-7-13/h6-12,21-22H,1-3H3
InChIKeyMDENOYUASDQNDH-UHFFFAOYSA-N
XLogP3.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 11812444
2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol
CID 136738351
5-[2-(3-formyl-4-hydroxyphenyl)ethynyl]-2-hydroxybenzaldehyde
CID 102476635
3-tert-butyl-2-hydroxy-5-phenylbenzaldehyde
CID 15531554
3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde
CID 141450138
4,5-ditert-butyl-2,3-dihydroxybenzaldehyde
CID 171118062
5-butan-2-yl-3-tert-butyl-2-hydroxybenzaldehyde
CID 22082143
4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
CID 102319621
2,5-ditert-butyl-4-hydroxy-3-methylbenzaldehyde
CID 175436346
3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxybenzaldehyde
CID 11050253
5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)benzaldehyde
CID 86722291
4-hydroxy-2-(2-hydroxypropan-2-yl)benzaldehyde
CID 117278276

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde?
The IUPAC name of 3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde (CID 11709122) is 3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde?
The canonical SMILES for 3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde is CC(C)(C)c1cc(C#Cc2ccc(O)cc2)cc(C=O)c1O.
What is the InChIKey of 3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde?
The InChIKey is MDENOYUASDQNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-19(2,3)17-11-14(10-15(12-20)18(17)22)5-4-13-6-8-16(21)9-7-13/h6-12,21-22H,1-3H3.
What are the key properties of 3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde?
3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde has a molecular weight of 294.35 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde is sourced from PubChem (CID 11709122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).