1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol

C14H22O3 — CID 123773896

IUPAC1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol
SMILESCC(O)CC(O)c1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C14H22O3/c1-9(15)7-13(17)11-6-5-10(16)8-12(11)14(2,3)4/h5-6,8-9,13,15-17H,7H2,1-4H3
InChIKeyXLPUXLWNIBUQTA-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.49
Rot. Bonds3

About 1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol

1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol (PubChem CID 123773896) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol.

Molecular Properties

Compound Name1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol
PubChem CID123773896
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol
SMILESCC(O)CC(O)c1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C14H22O3/c1-9(15)7-13(17)11-6-5-10(16)8-12(11)14(2,3)4/h5-6,8-9,13,15-17H,7H2,1-4H3
InChIKeyXLPUXLWNIBUQTA-UHFFFAOYSA-N
XLogP2.49
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-hydroxyethyl)-3-(trifluoromethyl)phenol
CID 84673833
2-(1-hydroxy-3-methylbutyl)benzene-1,4-diol
CID 130034047
4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol
CID 171237120
3-tert-butyl-4-methylphenol
CID 13130216
2-tert-butylbenzene-1,4-diol;ethanol
CID 158505394
3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol
CID 3020610
4-aminosulfanyl-3-tert-butylphenol
CID 141059626
4-[2-(4-hydroxy-2-propan-2-ylphenyl)butan-2-yl]-3-propan-2-ylphenol
CID 139772711
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
3-tert-butyl-4-[2-[(2-tert-butyl-4-hydroxyphenyl)methyl]pentyl]phenol
CID 173287928
3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol
CID 158398469
2-amino-1-(2-tert-butylphenyl)ethanol
CID 18627964

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol?
The IUPAC name of 1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol (CID 123773896) is 1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol.
What is the SMILES notation for 1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol?
The canonical SMILES for 1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol is CC(O)CC(O)c1ccc(O)cc1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol?
The InChIKey is XLPUXLWNIBUQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(15)7-13(17)11-6-5-10(16)8-12(11)14(2,3)4/h5-6,8-9,13,15-17H,7H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol?
1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol has a molecular weight of 238.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-hydroxyphenyl)butane-1,3-diol is sourced from PubChem (CID 123773896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).