4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol

C17H20O4 — CID 13241280

IUPAC4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol
SMILESOc1ccc(CCCCCc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C17H20O4/c18-14-8-6-12(10-16(14)20)4-2-1-3-5-13-7-9-15(19)17(21)11-13/h6-11,18-21H,1-5H2
InChIKeyDOEBUYDJJCKVOO-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.46
Rot. Bonds6

About 4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol

4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol (PubChem CID 13241280) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol
PubChem CID13241280
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol
SMILESOc1ccc(CCCCCc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C17H20O4/c18-14-8-6-12(10-16(14)20)4-2-1-3-5-13-7-9-15(19)17(21)11-13/h6-11,18-21H,1-5H2
InChIKeyDOEBUYDJJCKVOO-UHFFFAOYSA-N
XLogP3.46
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol?
The IUPAC name of 4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol (CID 13241280) is 4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol is Oc1ccc(CCCCCc2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol?
The InChIKey is DOEBUYDJJCKVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c18-14-8-6-12(10-16(14)20)4-2-1-3-5-13-7-9-15(19)17(21)11-13/h6-11,18-21H,1-5H2.
What are the key properties of 4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol?
4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol has a molecular weight of 288.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dihydroxyphenyl)pentyl]benzene-1,2-diol is sourced from PubChem (CID 13241280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).