4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol

C20H28O6 — CID 162227064

IUPAC4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
SMILESCCC[C@@H](O)c1ccc(O)c(O)c1.CCC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/2C10H14O3/c2*1-2-3-8(11)7-4-5-9(12)10(13)6-7/h2*4-6,8,11-13H,2-3H2,1H3/t2*8-/m10/s1
InChIKeyZUXBQOUBIZICQL-RMTNWKGQSA-N
MW364.44 g/mol
LogP3.86
Rot. Bonds6

About 4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol

4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol (PubChem CID 162227064) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
PubChem CID162227064
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
SMILESCCC[C@@H](O)c1ccc(O)c(O)c1.CCC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/2C10H14O3/c2*1-2-3-8(11)7-4-5-9(12)10(13)6-7/h2*4-6,8,11-13H,2-3H2,1H3/t2*8-/m10/s1
InChIKeyZUXBQOUBIZICQL-RMTNWKGQSA-N
XLogP3.86
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1-hydroxybutyl)-2-methylphenol
CID 88978694
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol
CID 57005923
[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
CID 6921839
4-[(1R)-2-[ethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 131858133
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
4-hexan-2-ylbenzene-1,2-diol
CID 14595150
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
(2S)-2-(3,4-dihydroxyphenyl)pentanamide
CID 5324670
potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol (CID 162227064) is 4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol is CCC[C@@H](O)c1ccc(O)c(O)c1.CCC[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol?
The InChIKey is ZUXBQOUBIZICQL-RMTNWKGQSA-N. The full InChI is InChI=1S/2C10H14O3/c2*1-2-3-8(11)7-4-5-9(12)10(13)6-7/h2*4-6,8,11-13H,2-3H2,1H3/t2*8-/m10/s1.
What are the key properties of 4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol?
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol has a molecular weight of 364.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol is sourced from PubChem (CID 162227064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).