3-propylbenzene-1,2-diol

C9H12O2 — CID 3014143

IUPAC3-propylbenzene-1,2-diol
SMILESCCCc1cccc(O)c1O
InChIInChI=1S/C9H12O2/c1-2-4-7-5-3-6-8(10)9(7)11/h3,5-6,10-11H,2,4H2,1H3
InChIKeyGOZVFLWHGAXTPA-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.05
Rot. Bonds2

About 3-propylbenzene-1,2-diol

3-propylbenzene-1,2-diol (PubChem CID 3014143) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-propylbenzene-1,2-diol.

Molecular Properties

Compound Name3-propylbenzene-1,2-diol
PubChem CID3014143
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-propylbenzene-1,2-diol
SMILESCCCc1cccc(O)c1O
InChIInChI=1S/C9H12O2/c1-2-4-7-5-3-6-8(10)9(7)11/h3,5-6,10-11H,2,4H2,1H3
InChIKeyGOZVFLWHGAXTPA-UHFFFAOYSA-N
XLogP2.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.05
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-propylbenzene-1,2-diol?
The IUPAC name of 3-propylbenzene-1,2-diol (CID 3014143) is 3-propylbenzene-1,2-diol.
What is the SMILES notation for 3-propylbenzene-1,2-diol?
The canonical SMILES for 3-propylbenzene-1,2-diol is CCCc1cccc(O)c1O.
What is the InChIKey of 3-propylbenzene-1,2-diol?
The InChIKey is GOZVFLWHGAXTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-4-7-5-3-6-8(10)9(7)11/h3,5-6,10-11H,2,4H2,1H3.
What are the key properties of 3-propylbenzene-1,2-diol?
3-propylbenzene-1,2-diol has a molecular weight of 152.19 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylbenzene-1,2-diol is sourced from PubChem (CID 3014143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).