3-propan-2-ylbenzene-1,2-diol

C9H12O2 — CID 16498

IUPAC3-propan-2-ylbenzene-1,2-diol
SMILESCC(C)c1cccc(O)c1O
InChIInChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3
InChIKeyXLZHGKDRKSKCAU-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.22
Rot. Bonds1

About 3-propan-2-ylbenzene-1,2-diol

3-propan-2-ylbenzene-1,2-diol (PubChem CID 16498) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-propan-2-ylbenzene-1,2-diol.

Molecular Properties

Compound Name3-propan-2-ylbenzene-1,2-diol
PubChem CID16498
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-propan-2-ylbenzene-1,2-diol
SMILESCC(C)c1cccc(O)c1O
InChIInChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3
InChIKeyXLZHGKDRKSKCAU-UHFFFAOYSA-N
XLogP2.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylbenzene-1,2-diol?
The IUPAC name of 3-propan-2-ylbenzene-1,2-diol (CID 16498) is 3-propan-2-ylbenzene-1,2-diol.
What is the SMILES notation for 3-propan-2-ylbenzene-1,2-diol?
The canonical SMILES for 3-propan-2-ylbenzene-1,2-diol is CC(C)c1cccc(O)c1O.
What is the InChIKey of 3-propan-2-ylbenzene-1,2-diol?
The InChIKey is XLZHGKDRKSKCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3.
What are the key properties of 3-propan-2-ylbenzene-1,2-diol?
3-propan-2-ylbenzene-1,2-diol has a molecular weight of 152.19 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylbenzene-1,2-diol is sourced from PubChem (CID 16498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).