4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol

C18H22O3 — CID 101303330

IUPAC4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol
SMILESCCc1ccc(CC)c(-c2cc(CC)c(O)c(O)c2O)c1
InChIInChI=1S/C18H22O3/c1-4-11-7-8-12(5-2)14(9-11)15-10-13(6-3)16(19)18(21)17(15)20/h7-10,19-21H,4-6H2,1-3H3
InChIKeyMQGRQSXSZZKHLP-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.16
Rot. Bonds4

About 4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol

4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol (PubChem CID 101303330) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol.

Molecular Properties

Compound Name4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol
PubChem CID101303330
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol
SMILESCCc1ccc(CC)c(-c2cc(CC)c(O)c(O)c2O)c1
InChIInChI=1S/C18H22O3/c1-4-11-7-8-12(5-2)14(9-11)15-10-13(6-3)16(19)18(21)17(15)20/h7-10,19-21H,4-6H2,1-3H3
InChIKeyMQGRQSXSZZKHLP-UHFFFAOYSA-N
XLogP4.16
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.16
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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Related Compounds

4-(2,5-diethylphenyl)-5-ethylbenzene-1,2-diol
CID 101302822
3-(2,5-diethylphenyl)-5-ethylphenol
CID 101302482
2-(2,5-diethylphenyl)-3-ethylbenzene-1,4-diol
CID 101302876
4-(2,4-diethylphenyl)-6-ethylbenzene-1,3-diol
CID 101302857
3-ethyl-6-(3-ethylphenyl)benzene-1,2-diol
CID 101302583
2-(2,5-diethylphenyl)-6-fluorobenzoic acid
CID 114560395
3,4-diethyl-6-(2-ethylphenyl)benzene-1,2-diol
CID 101302756
3-(2,5-diethylphenyl)pyridine-2-carboxylic acid
CID 107525268
1,4-diethyl-2-(3-ethylphenyl)benzene
CID 102240202
4-(2,4,5-triethylphenyl)benzene-1,2,3-triol
CID 101303385
3-(5-ethyl-2-hydroxyphenyl)benzene-1,2-diol
CID 101303033
(2,4-diethylphenyl)methanol
CID 21414896

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol?
The IUPAC name of 4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol (CID 101303330) is 4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol.
What is the SMILES notation for 4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol?
The canonical SMILES for 4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol is CCc1ccc(CC)c(-c2cc(CC)c(O)c(O)c2O)c1.
What is the InChIKey of 4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol?
The InChIKey is MQGRQSXSZZKHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-4-11-7-8-12(5-2)14(9-11)15-10-13(6-3)16(19)18(21)17(15)20/h7-10,19-21H,4-6H2,1-3H3.
What are the key properties of 4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol?
4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol has a molecular weight of 286.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diethylphenyl)-6-ethylbenzene-1,2,3-triol is sourced from PubChem (CID 101303330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).