2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione

C38H36O4 — CID 69114392

IUPAC2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione
SMILESCCc1ccc2c(c1)C(=O)c1ccccc1C2=O.Cc1c(C)c(C)c2c(c1C)C(=O)c1c(C)c(C)c(C)c(C)c1C2=O
InChIInChI=1S/C22H24O2.C16H12O2/c1-9-10(2)14(6)18-17(13(9)5)21(23)19-15(7)11(3)12(4)16(8)20(19)22(18)24;1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h1-8H3;3-9H,2H2,1H3
InChIKeyRRNYGIVPXYWMCA-UHFFFAOYSA-N
MW556.70 g/mol
LogP7.95
Rot. Bonds1

About 2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione

2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione (PubChem CID 69114392) has the molecular formula C38H36O4 and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione.

Molecular Properties

Compound Name2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione
PubChem CID69114392
Molecular FormulaC38H36O4
Molecular Weight556.70 g/mol
Exact Mass556.26
IUPAC Name2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione
SMILESCCc1ccc2c(c1)C(=O)c1ccccc1C2=O.Cc1c(C)c(C)c2c(c1C)C(=O)c1c(C)c(C)c(C)c(C)c1C2=O
InChIInChI=1S/C22H24O2.C16H12O2/c1-9-10(2)14(6)18-17(13(9)5)21(23)19-15(7)11(3)12(4)16(8)20(19)22(18)24;1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h1-8H3;3-9H,2H2,1H3
InChIKeyRRNYGIVPXYWMCA-UHFFFAOYSA-N
XLogP7.95
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione?
The IUPAC name of 2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione (CID 69114392) is 2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione.
What is the SMILES notation for 2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione?
The canonical SMILES for 2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione is CCc1ccc2c(c1)C(=O)c1ccccc1C2=O.Cc1c(C)c(C)c2c(c1C)C(=O)c1c(C)c(C)c(C)c(C)c1C2=O.
What is the InChIKey of 2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione?
The InChIKey is RRNYGIVPXYWMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2.C16H12O2/c1-9-10(2)14(6)18-17(13(9)5)21(23)19-15(7)11(3)12(4)16(8)20(19)22(18)24;1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h1-8H3;3-9H,2H2,1H3.
What are the key properties of 2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione?
2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione has a molecular weight of 556.70 g/mol, XLogP of 7.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione is sourced from PubChem (CID 69114392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).