2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol

C13H18O2 — CID 24892729

IUPAC2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol
SMILESCC(C)=CCc1cc(O)c(C)c(C)c1O
InChIInChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3
InChIKeyWKFUDLTXRQQGHB-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.22
Rot. Bonds2

About 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol

2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol (PubChem CID 24892729) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol.

Molecular Properties

Compound Name2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol
PubChem CID24892729
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol
SMILESCC(C)=CCc1cc(O)c(C)c(C)c1O
InChIInChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3
InChIKeyWKFUDLTXRQQGHB-UHFFFAOYSA-N
XLogP3.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol?
The IUPAC name of 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol (CID 24892729) is 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol.
What is the SMILES notation for 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol?
The canonical SMILES for 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol is CC(C)=CCc1cc(O)c(C)c(C)c1O.
What is the InChIKey of 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol?
The InChIKey is WKFUDLTXRQQGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3.
What are the key properties of 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol?
2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol has a molecular weight of 206.28 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol is sourced from PubChem (CID 24892729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).