2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione

C17H14O4 — CID 22833213

IUPAC2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
SMILESCCc1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C17H14O4/c1-3-9-8(2)7-11-14(16(9)20)17(21)13-10(15(11)19)5-4-6-12(13)18/h4-7,18,20H,3H2,1-2H3
InChIKeyWAOQXIBRHPXACZ-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.74
Rot. Bonds1

About 2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione

2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione (PubChem CID 22833213) has the molecular formula C17H14O4 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione.

Molecular Properties

Compound Name2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
PubChem CID22833213
Molecular FormulaC17H14O4
Molecular Weight282.29 g/mol
Exact Mass282.09
IUPAC Name2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
SMILESCCc1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C17H14O4/c1-3-9-8(2)7-11-14(16(9)20)17(21)13-10(15(11)19)5-4-6-12(13)18/h4-7,18,20H,3H2,1-2H3
InChIKeyWAOQXIBRHPXACZ-UHFFFAOYSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
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-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione?
The IUPAC name of 2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione (CID 22833213) is 2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione.
What is the SMILES notation for 2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione?
The canonical SMILES for 2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione is CCc1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione?
The InChIKey is WAOQXIBRHPXACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-3-9-8(2)7-11-14(16(9)20)17(21)13-10(15(11)19)5-4-6-12(13)18/h4-7,18,20H,3H2,1-2H3.
What are the key properties of 2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione?
2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione has a molecular weight of 282.29 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione is sourced from PubChem (CID 22833213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).