[2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate

C20H26O5 — CID 54461449

IUPAC[2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate
SMILESCCC(=O)OOc1cc2c(c(C)c1C)C(=O)C(CC)(CCC(C)=O)C2
InChIInChI=1S/C20H26O5/c1-6-17(22)25-24-16-10-15-11-20(7-2,9-8-12(3)21)19(23)18(15)14(5)13(16)4/h10H,6-9,11H2,1-5H3
InChIKeyXBWYBLNHSQGTEI-UHFFFAOYSA-N
MW346.42 g/mol
LogP4.05
Rot. Bonds7

About [2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate

[2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate (PubChem CID 54461449) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate.

Molecular Properties

Compound Name[2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate
PubChem CID54461449
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate
SMILESCCC(=O)OOc1cc2c(c(C)c1C)C(=O)C(CC)(CCC(C)=O)C2
InChIInChI=1S/C20H26O5/c1-6-17(22)25-24-16-10-15-11-20(7-2,9-8-12(3)21)19(23)18(15)14(5)13(16)4/h10H,6-9,11H2,1-5H3
InChIKeyXBWYBLNHSQGTEI-UHFFFAOYSA-N
XLogP4.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate
CID 20520905
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520771
5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one
CID 102386673
(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
CID 54672595
2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid
CID 54453629
ethyl 2-[(2S)-2-ethyl-6-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477298
(2-ethoxy-4-hydroxyphenyl) propaneperoxoate
CID 18473891
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one
CID 58591894
methyl 2-[(2-ethyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate
CID 54111319
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate?
The IUPAC name of [2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate (CID 54461449) is [2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate.
What is the SMILES notation for [2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate?
The canonical SMILES for [2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate is CCC(=O)OOc1cc2c(c(C)c1C)C(=O)C(CC)(CCC(C)=O)C2.
What is the InChIKey of [2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate?
The InChIKey is XBWYBLNHSQGTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-17(22)25-24-16-10-15-11-20(7-2,9-8-12(3)21)19(23)18(15)14(5)13(16)4/h10H,6-9,11H2,1-5H3.
What are the key properties of [2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate?
[2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate has a molecular weight of 346.42 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate is sourced from PubChem (CID 54461449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).