[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate

C20H34O6 — CID 88658910

IUPAC[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COOCC(OC(=O)C(=C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H34O6/c1-13(2)17(21)25-15(19(5,6)7)11-23-24-12-16(20(8,9)10)26-18(22)14(3)4/h15-16H,1,3,11-12H2,2,4-10H3
InChIKeyPVSZNZSELIRDLT-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.00
Rot. Bonds9

About [1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate

[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate (PubChem CID 88658910) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is [1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate
PubChem CID88658910
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COOCC(OC(=O)C(=C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H34O6/c1-13(2)17(21)25-15(19(5,6)7)11-23-24-12-16(20(8,9)10)26-18(22)14(3)4/h15-16H,1,3,11-12H2,2,4-10H3
InChIKeyPVSZNZSELIRDLT-UHFFFAOYSA-N
XLogP4.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
CID 170129104
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 156636376
azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate
CID 87147317
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
CID 152616428
[2-(tert-butylamino)-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 22750442
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108

Frequently Asked Questions

What is the IUPAC name of [1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate (CID 88658910) is [1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(COOCC(OC(=O)C(=C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is PVSZNZSELIRDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6/c1-13(2)17(21)25-15(19(5,6)7)11-23-24-12-16(20(8,9)10)26-18(22)14(3)4/h15-16H,1,3,11-12H2,2,4-10H3.
What are the key properties of [1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate?
[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 370.49 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 88658910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).