2-octylanthracene-9,10-dione

C22H24O2 — CID 141254876

IUPAC2-octylanthracene-9,10-dione
SMILESCCCCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H24O2/c1-2-3-4-5-6-7-10-16-13-14-19-20(15-16)22(24)18-12-9-8-11-17(18)21(19)23/h8-9,11-15H,2-7,10H2,1H3
InChIKeyWMKGUTPDKOBLSU-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.36
Rot. Bonds7

About 2-octylanthracene-9,10-dione

2-octylanthracene-9,10-dione (PubChem CID 141254876) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-octylanthracene-9,10-dione.

Molecular Properties

Compound Name2-octylanthracene-9,10-dione
PubChem CID141254876
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name2-octylanthracene-9,10-dione
SMILESCCCCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H24O2/c1-2-3-4-5-6-7-10-16-13-14-19-20(15-16)22(24)18-12-9-8-11-17(18)21(19)23/h8-9,11-15H,2-7,10H2,1H3
InChIKeyWMKGUTPDKOBLSU-UHFFFAOYSA-N
XLogP5.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pentylanthracene-9,10-dione;triphenylphosphane
CID 159934357
2-propylanthracene-9,10-dione
CID 22643716
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
CID 174787165
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
3,9-dihexyl-12,14-dihydropentacene-5,7-dione
CID 23586534
2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
CID 25011723
3-tricosyl-9H-fluorene
CID 141426174
3-hexyl-9H-fluorene
CID 141425158
3-docosyl-9H-fluorene
CID 141425169
2-hexyl-9H-fluorene
CID 2801684
2-decyl-9H-fluorene
CID 21095311

Frequently Asked Questions

What is the IUPAC name of 2-octylanthracene-9,10-dione?
The IUPAC name of 2-octylanthracene-9,10-dione (CID 141254876) is 2-octylanthracene-9,10-dione.
What is the SMILES notation for 2-octylanthracene-9,10-dione?
The canonical SMILES for 2-octylanthracene-9,10-dione is CCCCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-octylanthracene-9,10-dione?
The InChIKey is WMKGUTPDKOBLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2/c1-2-3-4-5-6-7-10-16-13-14-19-20(15-16)22(24)18-12-9-8-11-17(18)21(19)23/h8-9,11-15H,2-7,10H2,1H3.
What are the key properties of 2-octylanthracene-9,10-dione?
2-octylanthracene-9,10-dione has a molecular weight of 320.43 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylanthracene-9,10-dione is sourced from PubChem (CID 141254876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).