5-(2-hydroxypropyl)benzene-1,2,3-triol

C9H12O4 — CID 141358903

IUPAC5-(2-hydroxypropyl)benzene-1,2,3-triol
SMILESCC(O)Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H12O4/c1-5(10)2-6-3-7(11)9(13)8(12)4-6/h3-5,10-13H,2H2,1H3
InChIKeyBDBBJJDUCJRVHE-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.73
Rot. Bonds2

About 5-(2-hydroxypropyl)benzene-1,2,3-triol

5-(2-hydroxypropyl)benzene-1,2,3-triol (PubChem CID 141358903) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-(2-hydroxypropyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(2-hydroxypropyl)benzene-1,2,3-triol
PubChem CID141358903
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-(2-hydroxypropyl)benzene-1,2,3-triol
SMILESCC(O)Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H12O4/c1-5(10)2-6-3-7(11)9(13)8(12)4-6/h3-5,10-13H,2H2,1H3
InChIKeyBDBBJJDUCJRVHE-UHFFFAOYSA-N
XLogP0.73
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(2-hydroxypropyl)-2,3-dimethylphenol
CID 117278410
(2R)-1-(3,5-dimethylphenyl)propan-2-ol
CID 93461855
2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid
CID 87115581
5-[(2R)-2-aminopropyl]-3-methylbenzene-1,2-diol
CID 89349116
5-[2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol
CID 90842264
5-[(2S)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]benzene-1,2,3-triol
CID 101127474
4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid
CID 52920331
2,6-difluoro-4-(2-hydroxypropyl)benzaldehyde
CID 87217406
5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
CID 170891858
3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol
CID 117406451
5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol
CID 117308659
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropyl)benzene-1,2,3-triol?
The IUPAC name of 5-(2-hydroxypropyl)benzene-1,2,3-triol (CID 141358903) is 5-(2-hydroxypropyl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(2-hydroxypropyl)benzene-1,2,3-triol?
The canonical SMILES for 5-(2-hydroxypropyl)benzene-1,2,3-triol is CC(O)Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-(2-hydroxypropyl)benzene-1,2,3-triol?
The InChIKey is BDBBJJDUCJRVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5(10)2-6-3-7(11)9(13)8(12)4-6/h3-5,10-13H,2H2,1H3.
What are the key properties of 5-(2-hydroxypropyl)benzene-1,2,3-triol?
5-(2-hydroxypropyl)benzene-1,2,3-triol has a molecular weight of 184.19 g/mol, XLogP of 0.73, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropyl)benzene-1,2,3-triol is sourced from PubChem (CID 141358903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).