3-(2,2-dihydroxyethyl)benzene-1,2-diol

C8H10O4 — CID 70364634

IUPAC3-(2,2-dihydroxyethyl)benzene-1,2-diol
SMILESOc1cccc(CC(O)O)c1O
InChIInChI=1S/C8H10O4/c9-6-3-1-2-5(8(6)12)4-7(10)11/h1-3,7,9-12H,4H2
InChIKeyOMSWFXVQPZAXDT-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.05
Rot. Bonds2

About 3-(2,2-dihydroxyethyl)benzene-1,2-diol

3-(2,2-dihydroxyethyl)benzene-1,2-diol (PubChem CID 70364634) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-(2,2-dihydroxyethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(2,2-dihydroxyethyl)benzene-1,2-diol
PubChem CID70364634
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-(2,2-dihydroxyethyl)benzene-1,2-diol
SMILESOc1cccc(CC(O)O)c1O
InChIInChI=1S/C8H10O4/c9-6-3-1-2-5(8(6)12)4-7(10)11/h1-3,7,9-12H,4H2
InChIKeyOMSWFXVQPZAXDT-UHFFFAOYSA-N
XLogP-0.05
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.05
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-diphenylethyl)benzene-1,2-diol
CID 141315121
3-(3,3-dichloropropyl)benzene-1,2-diol
CID 154435171
2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 174776848
3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
benzene-1,2,3-triol
CID 87074018
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol
CID 151978519
3-[2-[2-[2-[(2,3-dihydroxyphenyl)methoxy]ethoxy]ethoxy]ethoxymethyl]benzene-1,2-diol
CID 15711923
benzene-1,2,3-triol;bismuthane
CID 174447840
3-(4-fluorobutyl)benzene-1,2-diol
CID 68899588
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110
2-(2,2-dihydroxyethyl)benzaldehyde
CID 165000650

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dihydroxyethyl)benzene-1,2-diol?
The IUPAC name of 3-(2,2-dihydroxyethyl)benzene-1,2-diol (CID 70364634) is 3-(2,2-dihydroxyethyl)benzene-1,2-diol.
What is the SMILES notation for 3-(2,2-dihydroxyethyl)benzene-1,2-diol?
The canonical SMILES for 3-(2,2-dihydroxyethyl)benzene-1,2-diol is Oc1cccc(CC(O)O)c1O.
What is the InChIKey of 3-(2,2-dihydroxyethyl)benzene-1,2-diol?
The InChIKey is OMSWFXVQPZAXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-6-3-1-2-5(8(6)12)4-7(10)11/h1-3,7,9-12H,4H2.
What are the key properties of 3-(2,2-dihydroxyethyl)benzene-1,2-diol?
3-(2,2-dihydroxyethyl)benzene-1,2-diol has a molecular weight of 170.16 g/mol, XLogP of -0.05, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dihydroxyethyl)benzene-1,2-diol is sourced from PubChem (CID 70364634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).