[3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate

C24H44O6 — CID 140808581

IUPAC[3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate
SMILESCCCC(C)(C)C(C(=O)OOC(=O)C1(C(C)CC(C)(C)C)OO1)C(C)CC(C)(C)C
InChIInChI=1S/C24H44O6/c1-12-13-23(10,11)18(16(2)14-21(4,5)6)19(25)27-28-20(26)24(29-30-24)17(3)15-22(7,8)9/h16-18H,12-15H2,1-11H3
InChIKeySARDHVBAPHHQHX-UHFFFAOYSA-N
MW428.61 g/mol
LogP6.23
Rot. Bonds9

About [3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate

[3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate (PubChem CID 140808581) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is [3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate.

Molecular Properties

Compound Name[3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate
PubChem CID140808581
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name[3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate
SMILESCCCC(C)(C)C(C(=O)OOC(=O)C1(C(C)CC(C)(C)C)OO1)C(C)CC(C)(C)C
InChIInChI=1S/C24H44O6/c1-12-13-23(10,11)18(16(2)14-21(4,5)6)19(25)27-28-20(26)24(29-30-24)17(3)15-22(7,8)9/h16-18H,12-15H2,1-11H3
InChIKeySARDHVBAPHHQHX-UHFFFAOYSA-N
XLogP6.23
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123269776
2,2,4,5,6,6-hexamethylnonane
CID 123538800
2-(2,2-dimethylpropyl)-3,3-dimethylhexanamide
CID 143920647
benzyl 2-butan-2-yl-3,3-dimethylhexanoate
CID 144924267
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
(2S)-2-aminopropanamide;2,2-dimethylpentane
CID 175210028
(2R)-2-amino-3,5,5-trimethylhexanoic acid
CID 175049210
2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
CID 162691124
3,3-dimethylhexan-2-yl (E)-but-2-enoate
CID 129033524
(2-amino-3,5,5-trimethylhexyl) carbamate
CID 174805404
2,2,4,5-tetramethylnonane
CID 57490937

Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate?
The IUPAC name of [3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate (CID 140808581) is [3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate.
What is the SMILES notation for [3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate?
The canonical SMILES for [3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate is CCCC(C)(C)C(C(=O)OOC(=O)C1(C(C)CC(C)(C)C)OO1)C(C)CC(C)(C)C.
What is the InChIKey of [3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate?
The InChIKey is SARDHVBAPHHQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-12-13-23(10,11)18(16(2)14-21(4,5)6)19(25)27-28-20(26)24(29-30-24)17(3)15-22(7,8)9/h16-18H,12-15H2,1-11H3.
What are the key properties of [3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate?
[3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate has a molecular weight of 428.61 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate is sourced from PubChem (CID 140808581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).