3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde

C14H20O2 — CID 90399750

IUPAC3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde
SMILESCC(C)(C)c1cc(C=O)cc(C(C)(C)O)c1
InChIInChI=1S/C14H20O2/c1-13(2,3)11-6-10(9-15)7-12(8-11)14(4,5)16/h6-9,16H,1-5H3
InChIKeyTWDZQKCDLMKNHU-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.02
Rot. Bonds2

About 3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde

3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde (PubChem CID 90399750) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde
PubChem CID90399750
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde
SMILESCC(C)(C)c1cc(C=O)cc(C(C)(C)O)c1
InChIInChI=1S/C14H20O2/c1-13(2,3)11-6-10(9-15)7-12(8-11)14(4,5)16/h6-9,16H,1-5H3
InChIKeyTWDZQKCDLMKNHU-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.02
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-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde?
The IUPAC name of 3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde (CID 90399750) is 3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde.
What is the SMILES notation for 3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde?
The canonical SMILES for 3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde is CC(C)(C)c1cc(C=O)cc(C(C)(C)O)c1.
What is the InChIKey of 3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde?
The InChIKey is TWDZQKCDLMKNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(2,3)11-6-10(9-15)7-12(8-11)14(4,5)16/h6-9,16H,1-5H3.
What are the key properties of 3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde?
3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde has a molecular weight of 220.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde is sourced from PubChem (CID 90399750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).