10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one

C17H16O4 — CID 156632250

IUPAC10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
SMILESCCOC1(OO)c2ccccc2C(=O)c2cc(C)ccc21
InChIInChI=1S/C17H16O4/c1-3-20-17(21-19)14-7-5-4-6-12(14)16(18)13-10-11(2)8-9-15(13)17/h4-10,19H,3H2,1-2H3
InChIKeyKECXTZNLUOVCFX-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.27
Rot. Bonds3

About 10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one

10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one (PubChem CID 156632250) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one.

Molecular Properties

Compound Name10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
PubChem CID156632250
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
SMILESCCOC1(OO)c2ccccc2C(=O)c2cc(C)ccc21
InChIInChI=1S/C17H16O4/c1-3-20-17(21-19)14-7-5-4-6-12(14)16(18)13-10-11(2)8-9-15(13)17/h4-10,19H,3H2,1-2H3
InChIKeyKECXTZNLUOVCFX-UHFFFAOYSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate
CID 156632186
ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
CID 156632204
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
CID 156632254
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
CID 156632281
10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one
CID 156632293
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
CID 156632096
(2-methylphenyl) 2-(9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
CID 156632120
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate
CID 156632242
(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl) 2-methylpropanoate
CID 156632122
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate
CID 156632288
ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate
CID 790489

Frequently Asked Questions

What is the IUPAC name of 10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one?
The IUPAC name of 10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one (CID 156632250) is 10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one.
What is the SMILES notation for 10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one?
The canonical SMILES for 10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one is CCOC1(OO)c2ccccc2C(=O)c2cc(C)ccc21.
What is the InChIKey of 10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one?
The InChIKey is KECXTZNLUOVCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-3-20-17(21-19)14-7-5-4-6-12(14)16(18)13-10-11(2)8-9-15(13)17/h4-10,19H,3H2,1-2H3.
What are the key properties of 10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one?
10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one has a molecular weight of 284.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one is sourced from PubChem (CID 156632250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).