2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one

C19H16O4 — CID 66607160

IUPAC2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one
SMILESCCC#COc1ccc2oc3c(C)c(C)ccc3c(=O)c2c1O
InChIInChI=1S/C19H16O4/c1-4-5-10-22-15-9-8-14-16(18(15)21)17(20)13-7-6-11(2)12(3)19(13)23-14/h6-9,21H,4H2,1-3H3
InChIKeyUYTDBKKUTOSDHJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.02
Rot. Bonds1

About 2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one

2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one (PubChem CID 66607160) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one.

Molecular Properties

Compound Name2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one
PubChem CID66607160
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one
SMILESCCC#COc1ccc2oc3c(C)c(C)ccc3c(=O)c2c1O
InChIInChI=1S/C19H16O4/c1-4-5-10-22-15-9-8-14-16(18(15)21)17(20)13-7-6-11(2)12(3)19(13)23-14/h6-9,21H,4H2,1-3H3
InChIKeyUYTDBKKUTOSDHJ-UHFFFAOYSA-N
XLogP4.02
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one?
The IUPAC name of 2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one (CID 66607160) is 2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one.
What is the SMILES notation for 2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one?
The canonical SMILES for 2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one is CCC#COc1ccc2oc3c(C)c(C)ccc3c(=O)c2c1O.
What is the InChIKey of 2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one?
The InChIKey is UYTDBKKUTOSDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-4-5-10-22-15-9-8-14-16(18(15)21)17(20)13-7-6-11(2)12(3)19(13)23-14/h6-9,21H,4H2,1-3H3.
What are the key properties of 2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one?
2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one has a molecular weight of 308.33 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one is sourced from PubChem (CID 66607160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).