3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal

C14H20O3 — CID 117345148

IUPAC3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal
SMILESCC(CC=O)c1cc(C(C)(C)C)cc(O)c1O
InChIInChI=1S/C14H20O3/c1-9(5-6-15)11-7-10(14(2,3)4)8-12(16)13(11)17/h6-9,16-17H,5H2,1-4H3
InChIKeyCEOSHLUJZWNOKT-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.09
Rot. Bonds3

About 3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal

3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal (PubChem CID 117345148) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal.

Molecular Properties

Compound Name3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal
PubChem CID117345148
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal
SMILESCC(CC=O)c1cc(C(C)(C)C)cc(O)c1O
InChIInChI=1S/C14H20O3/c1-9(5-6-15)11-7-10(14(2,3)4)8-12(16)13(11)17/h6-9,16-17H,5H2,1-4H3
InChIKeyCEOSHLUJZWNOKT-UHFFFAOYSA-N
XLogP3.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal
CID 117335858
3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147
3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal
CID 117394047
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867
2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
CID 117321860
3-(3-tert-butyl-2-methoxy-5-methylphenyl)butanal
CID 117374437
3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal
CID 117294631
3-(3-hydroxy-4-methylsulfonylphenyl)butanal
CID 117357863
2-[(2S)-butan-2-yl]-6-[[3-[(2S)-butan-2-yl]-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol
CID 124635312
3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
CID 141172794
3-(2-hydroxy-3,4-dimethylphenyl)butanal
CID 117283131

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal?
The IUPAC name of 3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal (CID 117345148) is 3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal.
What is the SMILES notation for 3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal?
The canonical SMILES for 3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal is CC(CC=O)c1cc(C(C)(C)C)cc(O)c1O.
What is the InChIKey of 3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal?
The InChIKey is CEOSHLUJZWNOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(5-6-15)11-7-10(14(2,3)4)8-12(16)13(11)17/h6-9,16-17H,5H2,1-4H3.
What are the key properties of 3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal?
3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal has a molecular weight of 236.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal is sourced from PubChem (CID 117345148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).