3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione

C23H44O5Si — CID 20580310

IUPAC3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
SMILESCCC(C)CC(CC1C(=O)OC(=O)C1C(CC)C[Si](C)(C)C)C(OO)C(C)(C)C
InChIInChI=1S/C23H44O5Si/c1-10-15(3)12-17(20(28-26)23(4,5)6)13-18-19(22(25)27-21(18)24)16(11-2)14-29(7,8)9/h15-20,26H,10-14H2,1-9H3
InChIKeySUAYLSRPNRGNJL-UHFFFAOYSA-N
MW428.69 g/mol
LogP6.01
Rot. Bonds11

About 3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione

3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione (PubChem CID 20580310) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is 3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
PubChem CID20580310
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
SMILESCCC(C)CC(CC1C(=O)OC(=O)C1C(CC)C[Si](C)(C)C)C(OO)C(C)(C)C
InChIInChI=1S/C23H44O5Si/c1-10-15(3)12-17(20(28-26)23(4,5)6)13-18-19(22(25)27-21(18)24)16(11-2)14-29(7,8)9/h15-20,26H,10-14H2,1-9H3
InChIKeySUAYLSRPNRGNJL-UHFFFAOYSA-N
XLogP6.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[3-(4,4-Dimethyl-2-oxooxolan-3-yl)-3-hydroperoxy-2-methylpropyl]-3-hydroperoxy-4,4-dimethylpentyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580311
3-[5-[[2,5-Dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid
CID 20580313
3-[5-(5,5-Dimethyl-2-oxooxolan-3-yl)-5-hydroperoxy-2-[hydroperoxy-(4-methyl-2-oxooxan-4-yl)methyl]-4-methylpentyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580315
3-(2-Ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione
CID 21133619
3-(2-Ethylbutyl)-4-(5-ethyl-4-hydroperoxy-3,5-dimethylheptyl)oxolane-2,5-dione
CID 21133622
3-Butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione
CID 21133623
5-O-tert-butyl 1-O-methyl 2-methyl-4-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 59061036
[3,3,4-Trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate
CID 59897759
[3-Methyl-2,3-bis(trimethylsilyl)butan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate
CID 59897760
3-(2-Trimethylsilyl-3-trimethylsilyloxypentyl)oxolane-2,5-dione
CID 59938366
3-(2-Methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione
CID 89205410

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione?
The IUPAC name of 3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione (CID 20580310) is 3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione?
The canonical SMILES for 3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione is CCC(C)CC(CC1C(=O)OC(=O)C1C(CC)C[Si](C)(C)C)C(OO)C(C)(C)C.
What is the InChIKey of 3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione?
The InChIKey is SUAYLSRPNRGNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-10-15(3)12-17(20(28-26)23(4,5)6)13-18-19(22(25)27-21(18)24)16(11-2)14-29(7,8)9/h15-20,26H,10-14H2,1-9H3.
What are the key properties of 3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione?
3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione has a molecular weight of 428.69 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 20580310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).