9-hexyl-3,6-dimethoxy-9H-xanthene

C21H26O3 — CID 71740306

IUPAC9-hexyl-3,6-dimethoxy-9H-xanthene
SMILESCCCCCCC1c2ccc(OC)cc2Oc2cc(OC)ccc21
InChIInChI=1S/C21H26O3/c1-4-5-6-7-8-17-18-11-9-15(22-2)13-20(18)24-21-14-16(23-3)10-12-19(17)21/h9-14,17H,4-8H2,1-3H3
InChIKeyLCWBHVMXURDIRH-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.91
Rot. Bonds7

About 9-hexyl-3,6-dimethoxy-9H-xanthene

9-hexyl-3,6-dimethoxy-9H-xanthene (PubChem CID 71740306) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 9-hexyl-3,6-dimethoxy-9H-xanthene.

Molecular Properties

Compound Name9-hexyl-3,6-dimethoxy-9H-xanthene
PubChem CID71740306
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name9-hexyl-3,6-dimethoxy-9H-xanthene
SMILESCCCCCCC1c2ccc(OC)cc2Oc2cc(OC)ccc21
InChIInChI=1S/C21H26O3/c1-4-5-6-7-8-17-18-11-9-15(22-2)13-20(18)24-21-14-16(23-3)10-12-19(17)21/h9-14,17H,4-8H2,1-3H3
InChIKeyLCWBHVMXURDIRH-UHFFFAOYSA-N
XLogP5.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.91
H-Bond Donors ≤ 50
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 9-hexyl-3,6-dimethoxy-9H-xanthene?
The IUPAC name of 9-hexyl-3,6-dimethoxy-9H-xanthene (CID 71740306) is 9-hexyl-3,6-dimethoxy-9H-xanthene.
What is the SMILES notation for 9-hexyl-3,6-dimethoxy-9H-xanthene?
The canonical SMILES for 9-hexyl-3,6-dimethoxy-9H-xanthene is CCCCCCC1c2ccc(OC)cc2Oc2cc(OC)ccc21.
What is the InChIKey of 9-hexyl-3,6-dimethoxy-9H-xanthene?
The InChIKey is LCWBHVMXURDIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-5-6-7-8-17-18-11-9-15(22-2)13-20(18)24-21-14-16(23-3)10-12-19(17)21/h9-14,17H,4-8H2,1-3H3.
What are the key properties of 9-hexyl-3,6-dimethoxy-9H-xanthene?
9-hexyl-3,6-dimethoxy-9H-xanthene has a molecular weight of 326.44 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-3,6-dimethoxy-9H-xanthene is sourced from PubChem (CID 71740306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).