3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal

C19H30O2 — CID 3519541

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,12,21H,11H2,1-8H3
InChIKeyXGWATTXMMMANFJ-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.75
Rot. Bonds3

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal

3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal (PubChem CID 3519541) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal
PubChem CID3519541
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,12,21H,11H2,1-8H3
InChIKeyXGWATTXMMMANFJ-UHFFFAOYSA-N
XLogP4.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal (CID 3519541) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal is CC(C)(C=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal?
The InChIKey is XGWATTXMMMANFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,12,21H,11H2,1-8H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal has a molecular weight of 290.45 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal is sourced from PubChem (CID 3519541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).