3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal

C17H26O2 — CID 19734901

IUPAC3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal
SMILESCC(C)(C)c1cc(C(CC=O)C(C)(C)C)ccc1O
InChIInChI=1S/C17H26O2/c1-16(2,3)13(9-10-18)12-7-8-15(19)14(11-12)17(4,5)6/h7-8,10-11,13,19H,9H2,1-6H3
InChIKeyHQGXOXFWSZRDOX-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.41
Rot. Bonds3

About 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal

3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal (PubChem CID 19734901) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal.

Molecular Properties

Compound Name3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal
PubChem CID19734901
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal
SMILESCC(C)(C)c1cc(C(CC=O)C(C)(C)C)ccc1O
InChIInChI=1S/C17H26O2/c1-16(2,3)13(9-10-18)12-7-8-15(19)14(11-12)17(4,5)6/h7-8,10-11,13,19H,9H2,1-6H3
InChIKeyHQGXOXFWSZRDOX-UHFFFAOYSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.41
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-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal?
The IUPAC name of 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal (CID 19734901) is 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal.
What is the SMILES notation for 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal?
The canonical SMILES for 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal is CC(C)(C)c1cc(C(CC=O)C(C)(C)C)ccc1O.
What is the InChIKey of 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal?
The InChIKey is HQGXOXFWSZRDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-16(2,3)13(9-10-18)12-7-8-15(19)14(11-12)17(4,5)6/h7-8,10-11,13,19H,9H2,1-6H3.
What are the key properties of 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal?
3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal has a molecular weight of 262.39 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal is sourced from PubChem (CID 19734901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).