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

C14H22O4 — CID 171872892

IUPAC1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol
SMILESCC(C)(C)c1cc(C(O)C(O)CCO)ccc1O
InChIInChI=1S/C14H22O4/c1-14(2,3)10-8-9(4-5-11(10)16)13(18)12(17)6-7-15/h4-5,8,12-13,15-18H,6-7H2,1-3H3
InChIKeyRVDVSJOCYANWEC-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.47
Rot. Bonds4

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

1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol (PubChem CID 171872892) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol
PubChem CID171872892
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol
SMILESCC(C)(C)c1cc(C(O)C(O)CCO)ccc1O
InChIInChI=1S/C14H22O4/c1-14(2,3)10-8-9(4-5-11(10)16)13(18)12(17)6-7-15/h4-5,8,12-13,15-18H,6-7H2,1-3H3
InChIKeyRVDVSJOCYANWEC-UHFFFAOYSA-N
XLogP1.47
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
2-tert-butyl-4-propan-2-ylphenol
CID 24240
1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol
CID 171873170
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal
CID 19734901
2-tert-butyl-4-[1-[4-[1-(3-tert-butyl-4-hydroxyphenyl)-4,5,5-trimethylhexyl]-2,3,5,6-tetramethylphenyl]-4,5,5-trimethylhexyl]phenol
CID 175249442
2-tert-butyl-4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 87504919
4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol
CID 559424
1-(3-methoxyphenyl)butane-1,2,4-triol
CID 171871929
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 141353760
3-(3-tert-butyl-4-hydroxyphenyl)-N'-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]-4,4-dimethylpentanehydrazide
CID 54517850

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol?
The IUPAC name of 1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol (CID 171872892) is 1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol is CC(C)(C)c1cc(C(O)C(O)CCO)ccc1O.
What is the InChIKey of 1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol?
The InChIKey is RVDVSJOCYANWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-14(2,3)10-8-9(4-5-11(10)16)13(18)12(17)6-7-15/h4-5,8,12-13,15-18H,6-7H2,1-3H3.
What are the key properties of 1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol?
1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol has a molecular weight of 254.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).