4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol

C13H20O4 — CID 87960841

IUPAC4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol
SMILESCCOc1cc(O)c(O)c(C(C)C)c1OCC
InChIInChI=1S/C13H20O4/c1-5-16-10-7-9(14)12(15)11(8(3)4)13(10)17-6-2/h7-8,14-15H,5-6H2,1-4H3
InChIKeyNEJSAOXWPFRLKD-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.02
Rot. Bonds5

About 4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol

4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol (PubChem CID 87960841) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol.

Molecular Properties

Compound Name4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol
PubChem CID87960841
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol
SMILESCCOc1cc(O)c(O)c(C(C)C)c1OCC
InChIInChI=1S/C13H20O4/c1-5-16-10-7-9(14)12(15)11(8(3)4)13(10)17-6-2/h7-8,14-15H,5-6H2,1-4H3
InChIKeyNEJSAOXWPFRLKD-UHFFFAOYSA-N
XLogP3.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Catechin
CID 9064
Epicatechin
CID 72276
Epigallocatechin
CID 72277
4-Allyl-2,6-dimethoxyphenol
CID 226486
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
CID 1203
Ubiquinol
CID 9962735
Gallocatechin
CID 65084
3',7-Dihydroxy-2',4'-dimethoxyisoflavan
CID 4484949
Ubiquinol 10
CID 5280344
(-)-Catechol
CID 73160
(+)-Epicatechin
CID 182232
(-)-Combretastatin
CID 9895264

Frequently Asked Questions

What is the IUPAC name of 4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol?
The IUPAC name of 4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol (CID 87960841) is 4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol.
What is the SMILES notation for 4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol?
The canonical SMILES for 4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol is CCOc1cc(O)c(O)c(C(C)C)c1OCC.
What is the InChIKey of 4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol?
The InChIKey is NEJSAOXWPFRLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-16-10-7-9(14)12(15)11(8(3)4)13(10)17-6-2/h7-8,14-15H,5-6H2,1-4H3.
What are the key properties of 4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol?
4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol has a molecular weight of 240.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol is sourced from PubChem (CID 87960841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).