3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal

C19H22O4 — CID 88978981

IUPAC3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal
SMILESCC(C)(C)c1ccc(C(O)(c2ccccc2)C(O)C=O)c(O)c1
InChIInChI=1S/C19H22O4/c1-18(2,3)14-9-10-15(16(21)11-14)19(23,17(22)12-20)13-7-5-4-6-8-13/h4-12,17,21-23H,1-3H3
InChIKeyFCMIPRYCHIGKKY-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.49
Rot. Bonds4

About 3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal

3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal (PubChem CID 88978981) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal.

Molecular Properties

Compound Name3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal
PubChem CID88978981
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal
SMILESCC(C)(C)c1ccc(C(O)(c2ccccc2)C(O)C=O)c(O)c1
InChIInChI=1S/C19H22O4/c1-18(2,3)14-9-10-15(16(21)11-14)19(23,17(22)12-20)13-7-5-4-6-8-13/h4-12,17,21-23H,1-3H3
InChIKeyFCMIPRYCHIGKKY-UHFFFAOYSA-N
XLogP2.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal?
The IUPAC name of 3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal (CID 88978981) is 3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal.
What is the SMILES notation for 3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal?
The canonical SMILES for 3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal is CC(C)(C)c1ccc(C(O)(c2ccccc2)C(O)C=O)c(O)c1.
What is the InChIKey of 3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal?
The InChIKey is FCMIPRYCHIGKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-18(2,3)14-9-10-15(16(21)11-14)19(23,17(22)12-20)13-7-5-4-6-8-13/h4-12,17,21-23H,1-3H3.
What are the key properties of 3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal?
3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal has a molecular weight of 314.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxy-3-phenylpropanal is sourced from PubChem (CID 88978981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).