5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol

C18H22O4 — CID 71394044

IUPAC5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
SMILESOc1cc(O)cc(CCCCCCc2cc(O)cc(O)c2)c1
InChIInChI=1S/C18H22O4/c19-15-7-13(8-16(20)11-15)5-3-1-2-4-6-14-9-17(21)12-18(22)10-14/h7-12,19-22H,1-6H2
InChIKeyZBJKCUGYASZYAS-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.85
Rot. Bonds7

About 5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol

5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol (PubChem CID 71394044) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
PubChem CID71394044
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
SMILESOc1cc(O)cc(CCCCCCc2cc(O)cc(O)c2)c1
InChIInChI=1S/C18H22O4/c19-15-7-13(8-16(20)11-15)5-3-1-2-4-6-14-9-17(21)12-18(22)10-14/h7-12,19-22H,1-6H2
InChIKeyZBJKCUGYASZYAS-UHFFFAOYSA-N
XLogP3.85
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol?
The IUPAC name of 5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol (CID 71394044) is 5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol.
What is the SMILES notation for 5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol?
The canonical SMILES for 5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol is Oc1cc(O)cc(CCCCCCc2cc(O)cc(O)c2)c1.
What is the InChIKey of 5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol?
The InChIKey is ZBJKCUGYASZYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c19-15-7-13(8-16(20)11-15)5-3-1-2-4-6-14-9-17(21)12-18(22)10-14/h7-12,19-22H,1-6H2.
What are the key properties of 5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol?
5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol has a molecular weight of 302.37 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol is sourced from PubChem (CID 71394044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).