propane;xanthen-9-one

C19H24O2 — CID 90876458

IUPACpropane;xanthen-9-one
SMILESCCC.CCC.O=c1c2ccccc2oc2ccccc12
InChIInChI=1S/C13H8O2.2C3H8/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*1-3-2/h1-8H;2*3H2,1-2H3
InChIKeyJDBPSNVEBWKFES-UHFFFAOYSA-N
MW284.40 g/mol
LogP5.78
Rot. Bonds

About propane;xanthen-9-one

propane;xanthen-9-one (PubChem CID 90876458) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is propane;xanthen-9-one.

Molecular Properties

Compound Namepropane;xanthen-9-one
PubChem CID90876458
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Namepropane;xanthen-9-one
SMILESCCC.CCC.O=c1c2ccccc2oc2ccccc12
InChIInChI=1S/C13H8O2.2C3H8/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*1-3-2/h1-8H;2*3H2,1-2H3
InChIKeyJDBPSNVEBWKFES-UHFFFAOYSA-N
XLogP5.78
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethylxanthen-9-one
CID 15075530
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
2-ethoxyxanthen-9-one
CID 14150405
2-(9-oxoxanthen-4-yl)acetic acid;propane
CID 91358687
dibenzofuran;ethanol
CID 174821059
3-but-1-enylxanthen-9-one
CID 174636997
trifluoromethanesulfonic acid;xanthen-9-one
CID 161488852
bis(9-oxoxanthen-2-yl)iodanium
CID 23034927
4-(9-oxoxanthen-4-yl)xanthen-9-one
CID 58280681
ethane-1,2-diol;2-methoxyxanthen-9-one
CID 126598327
2-butyl-3-methylchromen-4-one
CID 174299593
2-(methylsulfonimidoyl)xanthen-9-one
CID 129396383

Frequently Asked Questions

What is the IUPAC name of propane;xanthen-9-one?
The IUPAC name of propane;xanthen-9-one (CID 90876458) is propane;xanthen-9-one.
What is the SMILES notation for propane;xanthen-9-one?
The canonical SMILES for propane;xanthen-9-one is CCC.CCC.O=c1c2ccccc2oc2ccccc12.
What is the InChIKey of propane;xanthen-9-one?
The InChIKey is JDBPSNVEBWKFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2.2C3H8/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*1-3-2/h1-8H;2*3H2,1-2H3.
What are the key properties of propane;xanthen-9-one?
propane;xanthen-9-one has a molecular weight of 284.40 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;xanthen-9-one is sourced from PubChem (CID 90876458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).