3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol

C12H18O4 — CID 165047027

IUPAC3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol
SMILESCCc1c(O)c(O)c(C(C)CC)c(O)c1O
InChIInChI=1S/C12H18O4/c1-4-6(3)8-11(15)9(13)7(5-2)10(14)12(8)16/h6,13-16H,4-5H2,1-3H3
InChIKeyPBNOKTYSPBKKAD-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.58
Rot. Bonds3

About 3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol

3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol (PubChem CID 165047027) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol.

Molecular Properties

Compound Name3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol
PubChem CID165047027
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol
SMILESCCc1c(O)c(O)c(C(C)CC)c(O)c1O
InChIInChI=1S/C12H18O4/c1-4-6(3)8-11(15)9(13)7(5-2)10(14)12(8)16/h6,13-16H,4-5H2,1-3H3
InChIKeyPBNOKTYSPBKKAD-UHFFFAOYSA-N
XLogP2.58
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.58
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 3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol?
The IUPAC name of 3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol (CID 165047027) is 3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol.
What is the SMILES notation for 3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol?
The canonical SMILES for 3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol is CCc1c(O)c(O)c(C(C)CC)c(O)c1O.
What is the InChIKey of 3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol?
The InChIKey is PBNOKTYSPBKKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-6(3)8-11(15)9(13)7(5-2)10(14)12(8)16/h6,13-16H,4-5H2,1-3H3.
What are the key properties of 3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol?
3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol has a molecular weight of 226.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol is sourced from PubChem (CID 165047027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).