2-nona-1,3,5,7-tetraynoxyxanthen-9-one

C22H10O3 — CID 168764753

IUPAC2-nona-1,3,5,7-tetraynoxyxanthen-9-one
SMILESCC#CC#CC#CC#COc1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C22H10O3/c1-2-3-4-5-6-7-10-15-24-17-13-14-21-19(16-17)22(23)18-11-8-9-12-20(18)25-21/h8-9,11-14,16H,1H3
InChIKeyYYRPWKGDUZSPPP-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.32
Rot. Bonds1

About 2-nona-1,3,5,7-tetraynoxyxanthen-9-one

2-nona-1,3,5,7-tetraynoxyxanthen-9-one (PubChem CID 168764753) has the molecular formula C22H10O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-nona-1,3,5,7-tetraynoxyxanthen-9-one.

Molecular Properties

Compound Name2-nona-1,3,5,7-tetraynoxyxanthen-9-one
PubChem CID168764753
Molecular FormulaC22H10O3
Molecular Weight322.32 g/mol
Exact Mass322.06
IUPAC Name2-nona-1,3,5,7-tetraynoxyxanthen-9-one
SMILESCC#CC#CC#CC#COc1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C22H10O3/c1-2-3-4-5-6-7-10-15-24-17-13-14-21-19(16-17)22(23)18-11-8-9-12-20(18)25-21/h8-9,11-14,16H,1H3
InChIKeyYYRPWKGDUZSPPP-UHFFFAOYSA-N
XLogP3.32
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nona-1,3,5,7-tetraynoxyxanthen-9-one?
The IUPAC name of 2-nona-1,3,5,7-tetraynoxyxanthen-9-one (CID 168764753) is 2-nona-1,3,5,7-tetraynoxyxanthen-9-one.
What is the SMILES notation for 2-nona-1,3,5,7-tetraynoxyxanthen-9-one?
The canonical SMILES for 2-nona-1,3,5,7-tetraynoxyxanthen-9-one is CC#CC#CC#CC#COc1ccc2oc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-nona-1,3,5,7-tetraynoxyxanthen-9-one?
The InChIKey is YYRPWKGDUZSPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10O3/c1-2-3-4-5-6-7-10-15-24-17-13-14-21-19(16-17)22(23)18-11-8-9-12-20(18)25-21/h8-9,11-14,16H,1H3.
What are the key properties of 2-nona-1,3,5,7-tetraynoxyxanthen-9-one?
2-nona-1,3,5,7-tetraynoxyxanthen-9-one has a molecular weight of 322.32 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nona-1,3,5,7-tetraynoxyxanthen-9-one is sourced from PubChem (CID 168764753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).