6-(1-hydroxypropyl)benzene-1,2,4-triol

C9H12O4 — CID 87461944

IUPAC6-(1-hydroxypropyl)benzene-1,2,4-triol
SMILESCCC(O)c1cc(O)cc(O)c1O
InChIInChI=1S/C9H12O4/c1-2-7(11)6-3-5(10)4-8(12)9(6)13/h3-4,7,10-13H,2H2,1H3
InChIKeyABSNSTGUBFGHDI-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.25
Rot. Bonds2

About 6-(1-hydroxypropyl)benzene-1,2,4-triol

6-(1-hydroxypropyl)benzene-1,2,4-triol (PubChem CID 87461944) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6-(1-hydroxypropyl)benzene-1,2,4-triol.

Molecular Properties

Compound Name6-(1-hydroxypropyl)benzene-1,2,4-triol
PubChem CID87461944
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6-(1-hydroxypropyl)benzene-1,2,4-triol
SMILESCCC(O)c1cc(O)cc(O)c1O
InChIInChI=1S/C9H12O4/c1-2-7(11)6-3-5(10)4-8(12)9(6)13/h3-4,7,10-13H,2H2,1H3
InChIKeyABSNSTGUBFGHDI-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
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': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropyl)benzene-1,2,4-triol?
The IUPAC name of 6-(1-hydroxypropyl)benzene-1,2,4-triol (CID 87461944) is 6-(1-hydroxypropyl)benzene-1,2,4-triol.
What is the SMILES notation for 6-(1-hydroxypropyl)benzene-1,2,4-triol?
The canonical SMILES for 6-(1-hydroxypropyl)benzene-1,2,4-triol is CCC(O)c1cc(O)cc(O)c1O.
What is the InChIKey of 6-(1-hydroxypropyl)benzene-1,2,4-triol?
The InChIKey is ABSNSTGUBFGHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-7(11)6-3-5(10)4-8(12)9(6)13/h3-4,7,10-13H,2H2,1H3.
What are the key properties of 6-(1-hydroxypropyl)benzene-1,2,4-triol?
6-(1-hydroxypropyl)benzene-1,2,4-triol has a molecular weight of 184.19 g/mol, XLogP of 1.25, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxypropyl)benzene-1,2,4-triol is sourced from PubChem (CID 87461944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).