3-ethyl-1,8-dihydroxyxanthen-9-one

C15H12O4 — CID 164763934

IUPAC3-ethyl-1,8-dihydroxyxanthen-9-one
SMILESCCc1cc(O)c2c(=O)c3c(O)cccc3oc2c1
InChIInChI=1S/C15H12O4/c1-2-8-6-10(17)14-12(7-8)19-11-5-3-4-9(16)13(11)15(14)18/h3-7,16-17H,2H2,1H3
InChIKeyWOLYETOBYHAAGW-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.92
Rot. Bonds1

About 3-ethyl-1,8-dihydroxyxanthen-9-one

3-ethyl-1,8-dihydroxyxanthen-9-one (PubChem CID 164763934) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-ethyl-1,8-dihydroxyxanthen-9-one.

Molecular Properties

Compound Name3-ethyl-1,8-dihydroxyxanthen-9-one
PubChem CID164763934
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name3-ethyl-1,8-dihydroxyxanthen-9-one
SMILESCCc1cc(O)c2c(=O)c3c(O)cccc3oc2c1
InChIInChI=1S/C15H12O4/c1-2-8-6-10(17)14-12(7-8)19-11-5-3-4-9(16)13(11)15(14)18/h3-7,16-17H,2H2,1H3
InChIKeyWOLYETOBYHAAGW-UHFFFAOYSA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,8-dihydroxyxanthen-9-one?
The IUPAC name of 3-ethyl-1,8-dihydroxyxanthen-9-one (CID 164763934) is 3-ethyl-1,8-dihydroxyxanthen-9-one.
What is the SMILES notation for 3-ethyl-1,8-dihydroxyxanthen-9-one?
The canonical SMILES for 3-ethyl-1,8-dihydroxyxanthen-9-one is CCc1cc(O)c2c(=O)c3c(O)cccc3oc2c1.
What is the InChIKey of 3-ethyl-1,8-dihydroxyxanthen-9-one?
The InChIKey is WOLYETOBYHAAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-2-8-6-10(17)14-12(7-8)19-11-5-3-4-9(16)13(11)15(14)18/h3-7,16-17H,2H2,1H3.
What are the key properties of 3-ethyl-1,8-dihydroxyxanthen-9-one?
3-ethyl-1,8-dihydroxyxanthen-9-one has a molecular weight of 256.26 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,8-dihydroxyxanthen-9-one is sourced from PubChem (CID 164763934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).