3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione

C21H38O7 — CID 21133623

IUPAC3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione
SMILESCCC(C)C1C(=O)OC(=O)C1CC(CC(C)C(C)OO)C(OO)C(C)(C)CC
InChIInChI=1S/C21H38O7/c1-8-12(3)17-16(19(22)26-20(17)23)11-15(10-13(4)14(5)27-24)18(28-25)21(6,7)9-2/h12-18,24-25H,8-11H2,1-7H3
InChIKeyLFUCRABUSJXTPK-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.55
Rot. Bonds12

About 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione

3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione (PubChem CID 21133623) has the molecular formula C21H38O7 and a molecular weight of 402.53 g/mol. Its IUPAC name is 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione
PubChem CID21133623
Molecular FormulaC21H38O7
Molecular Weight402.53 g/mol
Exact Mass402.26
IUPAC Name3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione
SMILESCCC(C)C1C(=O)OC(=O)C1CC(CC(C)C(C)OO)C(OO)C(C)(C)CC
InChIInChI=1S/C21H38O7/c1-8-12(3)17-16(19(22)26-20(17)23)11-15(10-13(4)14(5)27-24)18(28-25)21(6,7)9-2/h12-18,24-25H,8-11H2,1-7H3
InChIKeyLFUCRABUSJXTPK-UHFFFAOYSA-N
XLogP4.55
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

[(1R,5R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 155557347
ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate
CID 134919074
5-{1-[(3-Methyl-pentyl)oxy]propyl}tetrahydro-[3,3'-bifuran]-2,2'(3h,3'h)-dione
CID 154926309
3-Furanacetic acid, 5-decyltetrahydro-alpha-methyl-2-oxo-
CID 587547
Methyl 9-(4-tert-butyl-5-oxooxolan-2-yl)nonanoate
CID 15827901
2-Methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate
CID 20580298
3-[2-(1-Hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580310
Propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate
CID 20736148
3-[5-Hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione
CID 21133618
3-(2-Ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione
CID 21133619
3-(2-Ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione
CID 21133621
3-(2-Ethylbutyl)-4-(5-ethyl-4-hydroperoxy-3,5-dimethylheptyl)oxolane-2,5-dione
CID 21133622

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione?
The IUPAC name of 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione (CID 21133623) is 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione is CCC(C)C1C(=O)OC(=O)C1CC(CC(C)C(C)OO)C(OO)C(C)(C)CC.
What is the InChIKey of 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione?
The InChIKey is LFUCRABUSJXTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O7/c1-8-12(3)17-16(19(22)26-20(17)23)11-15(10-13(4)14(5)27-24)18(28-25)21(6,7)9-2/h12-18,24-25H,8-11H2,1-7H3.
What are the key properties of 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione?
3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione has a molecular weight of 402.53 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione is sourced from PubChem (CID 21133623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).