4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol

C11H16O3 — CID 87849370

IUPAC4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol
SMILESCc1c(O)c(O)c(O)c(C)c1C(C)C
InChIInChI=1S/C11H16O3/c1-5(2)8-6(3)9(12)11(14)10(13)7(8)4/h5,12-14H,1-4H3
InChIKeyZSUIACIXZZJAKV-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.54
Rot. Bonds1

About 4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol

4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol (PubChem CID 87849370) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol.

Molecular Properties

Compound Name4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol
PubChem CID87849370
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol
SMILESCc1c(O)c(O)c(O)c(C)c1C(C)C
InChIInChI=1S/C11H16O3/c1-5(2)8-6(3)9(12)11(14)10(13)7(8)4/h5,12-14H,1-4H3
InChIKeyZSUIACIXZZJAKV-UHFFFAOYSA-N
XLogP2.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol?
The IUPAC name of 4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol (CID 87849370) is 4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol.
What is the SMILES notation for 4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol?
The canonical SMILES for 4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol is Cc1c(O)c(O)c(O)c(C)c1C(C)C.
What is the InChIKey of 4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol?
The InChIKey is ZSUIACIXZZJAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5(2)8-6(3)9(12)11(14)10(13)7(8)4/h5,12-14H,1-4H3.
What are the key properties of 4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol?
4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol has a molecular weight of 196.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-propan-2-ylbenzene-1,2,3-triol is sourced from PubChem (CID 87849370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).