4-(2-ethylbutyl)-5-methylbenzene-1,2-diol

C13H20O2 — CID 91183169

IUPAC4-(2-ethylbutyl)-5-methylbenzene-1,2-diol
SMILESCCC(CC)Cc1cc(O)c(O)cc1C
InChIInChI=1S/C13H20O2/c1-4-10(5-2)7-11-8-13(15)12(14)6-9(11)3/h6,8,10,14-15H,4-5,7H2,1-3H3
InChIKeyRQYOWHHQDKBTDJ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.38
Rot. Bonds4

About 4-(2-ethylbutyl)-5-methylbenzene-1,2-diol

4-(2-ethylbutyl)-5-methylbenzene-1,2-diol (PubChem CID 91183169) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(2-ethylbutyl)-5-methylbenzene-1,2-diol
PubChem CID91183169
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-(2-ethylbutyl)-5-methylbenzene-1,2-diol
SMILESCCC(CC)Cc1cc(O)c(O)cc1C
InChIInChI=1S/C13H20O2/c1-4-10(5-2)7-11-8-13(15)12(14)6-9(11)3/h6,8,10,14-15H,4-5,7H2,1-3H3
InChIKeyRQYOWHHQDKBTDJ-UHFFFAOYSA-N
XLogP3.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.38
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 4-(2-ethylbutyl)-5-methylbenzene-1,2-diol?
The IUPAC name of 4-(2-ethylbutyl)-5-methylbenzene-1,2-diol (CID 91183169) is 4-(2-ethylbutyl)-5-methylbenzene-1,2-diol.
What is the SMILES notation for 4-(2-ethylbutyl)-5-methylbenzene-1,2-diol?
The canonical SMILES for 4-(2-ethylbutyl)-5-methylbenzene-1,2-diol is CCC(CC)Cc1cc(O)c(O)cc1C.
What is the InChIKey of 4-(2-ethylbutyl)-5-methylbenzene-1,2-diol?
The InChIKey is RQYOWHHQDKBTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-10(5-2)7-11-8-13(15)12(14)6-9(11)3/h6,8,10,14-15H,4-5,7H2,1-3H3.
What are the key properties of 4-(2-ethylbutyl)-5-methylbenzene-1,2-diol?
4-(2-ethylbutyl)-5-methylbenzene-1,2-diol has a molecular weight of 208.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutyl)-5-methylbenzene-1,2-diol is sourced from PubChem (CID 91183169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).