2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol

C21H28O3 — CID 44576027

IUPAC2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol
SMILESOc1ccc(CCCCCCCCCc2c(O)cccc2O)cc1
InChIInChI=1S/C21H28O3/c22-18-15-13-17(14-16-18)9-6-4-2-1-3-5-7-10-19-20(23)11-8-12-21(19)24/h8,11-16,22-24H,1-7,9-10H2
InChIKeyGJRGOZGOAXXZFQ-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.32
Rot. Bonds10

About 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol

2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol (PubChem CID 44576027) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol
PubChem CID44576027
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol
SMILESOc1ccc(CCCCCCCCCc2c(O)cccc2O)cc1
InChIInChI=1S/C21H28O3/c22-18-15-13-17(14-16-18)9-6-4-2-1-3-5-7-10-19-20(23)11-8-12-21(19)24/h8,11-16,22-24H,1-7,9-10H2
InChIKeyGJRGOZGOAXXZFQ-UHFFFAOYSA-N
XLogP5.32
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol?
The IUPAC name of 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol (CID 44576027) is 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol.
What is the SMILES notation for 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol?
The canonical SMILES for 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol is Oc1ccc(CCCCCCCCCc2c(O)cccc2O)cc1.
What is the InChIKey of 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol?
The InChIKey is GJRGOZGOAXXZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c22-18-15-13-17(14-16-18)9-6-4-2-1-3-5-7-10-19-20(23)11-8-12-21(19)24/h8,11-16,22-24H,1-7,9-10H2.
What are the key properties of 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol?
2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol has a molecular weight of 328.45 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol is sourced from PubChem (CID 44576027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).