1-(cyclohexylmethyl)anthracene-9,10-dione

C21H20O2 — CID 22447657

IUPAC1-(cyclohexylmethyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(CC3CCCCC3)cccc21
InChIInChI=1S/C21H20O2/c22-20-16-10-4-5-11-17(16)21(23)19-15(9-6-12-18(19)20)13-14-7-2-1-3-8-14/h4-6,9-12,14H,1-3,7-8,13H2
InChIKeyVJIOSQWZFPQHBF-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.58
Rot. Bonds2

About 1-(cyclohexylmethyl)anthracene-9,10-dione

1-(cyclohexylmethyl)anthracene-9,10-dione (PubChem CID 22447657) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(cyclohexylmethyl)anthracene-9,10-dione
PubChem CID22447657
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name1-(cyclohexylmethyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(CC3CCCCC3)cccc21
InChIInChI=1S/C21H20O2/c22-20-16-10-4-5-11-17(16)21(23)19-15(9-6-12-18(19)20)13-14-7-2-1-3-8-14/h4-6,9-12,14H,1-3,7-8,13H2
InChIKeyVJIOSQWZFPQHBF-UHFFFAOYSA-N
XLogP4.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)anthracene-9,10-dione?
The IUPAC name of 1-(cyclohexylmethyl)anthracene-9,10-dione (CID 22447657) is 1-(cyclohexylmethyl)anthracene-9,10-dione.
What is the SMILES notation for 1-(cyclohexylmethyl)anthracene-9,10-dione?
The canonical SMILES for 1-(cyclohexylmethyl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(CC3CCCCC3)cccc21.
What is the InChIKey of 1-(cyclohexylmethyl)anthracene-9,10-dione?
The InChIKey is VJIOSQWZFPQHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c22-20-16-10-4-5-11-17(16)21(23)19-15(9-6-12-18(19)20)13-14-7-2-1-3-8-14/h4-6,9-12,14H,1-3,7-8,13H2.
What are the key properties of 1-(cyclohexylmethyl)anthracene-9,10-dione?
1-(cyclohexylmethyl)anthracene-9,10-dione has a molecular weight of 304.39 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)anthracene-9,10-dione is sourced from PubChem (CID 22447657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).