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

C10H14O3 — CID 130427556

IUPAC4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
SMILESCC[C@H](O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H14O3/c1-2-8(11)5-7-3-4-9(12)10(13)6-7/h3-4,6,8,11-13H,2,5H2,1H3/t8-/m0/s1
InChIKeyURBKCQNQHDHYPA-QMMMGPOBSA-N
MW182.22 g/mol
LogP1.41
Rot. Bonds3

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

4-[(2S)-2-hydroxybutyl]benzene-1,2-diol (PubChem CID 130427556) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxybutyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
PubChem CID130427556
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
SMILESCC[C@H](O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H14O3/c1-2-8(11)5-7-3-4-9(12)10(13)6-7/h3-4,6,8,11-13H,2,5H2,1H3/t8-/m0/s1
InChIKeyURBKCQNQHDHYPA-QMMMGPOBSA-N
XLogP1.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-hydroxybutyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
CID 68739135
(2R)-1-(4-methylphenyl)butan-2-ol
CID 39235998
(2S)-1-(4-methylphenyl)butan-2-ol
CID 39236000
3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid
CID 123213816
1-(3-ethylphenyl)butan-2-ol
CID 91658604
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
1-anthracen-2-ylbutan-2-ol
CID 141488114

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxybutyl]benzene-1,2-diol?
The IUPAC name of 4-[(2S)-2-hydroxybutyl]benzene-1,2-diol (CID 130427556) is 4-[(2S)-2-hydroxybutyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S)-2-hydroxybutyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S)-2-hydroxybutyl]benzene-1,2-diol is CC[C@H](O)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2S)-2-hydroxybutyl]benzene-1,2-diol?
The InChIKey is URBKCQNQHDHYPA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-8(11)5-7-3-4-9(12)10(13)6-7/h3-4,6,8,11-13H,2,5H2,1H3/t8-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxybutyl]benzene-1,2-diol?
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol has a molecular weight of 182.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxybutyl]benzene-1,2-diol is sourced from PubChem (CID 130427556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).