bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate

C29H54O8 — CID 135153825

IUPACbis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)CC(C)(CCC)OOC(C)(C)C)C(=O)OC(C)CC(C)(CCC)OOC(C)(C)C
InChIInChI=1S/C29H54O8/c1-14-16-28(12,36-34-26(6,7)8)19-22(4)32-24(30)18-21(3)25(31)33-23(5)20-29(13,17-15-2)37-35-27(9,10)11/h22-23H,3,14-20H2,1-2,4-13H3
InChIKeyVRHGNTKLEDJXLD-UHFFFAOYSA-N
MW530.74 g/mol
LogP7.19
Rot. Bonds17

About bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate

bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate (PubChem CID 135153825) has the molecular formula C29H54O8 and a molecular weight of 530.74 g/mol. Its IUPAC name is bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate
PubChem CID135153825
Molecular FormulaC29H54O8
Molecular Weight530.74 g/mol
Exact Mass530.38
IUPAC Namebis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)CC(C)(CCC)OOC(C)(C)C)C(=O)OC(C)CC(C)(CCC)OOC(C)(C)C
InChIInChI=1S/C29H54O8/c1-14-16-28(12,36-34-26(6,7)8)19-22(4)32-24(30)18-21(3)25(31)33-23(5)20-29(13,17-15-2)37-35-27(9,10)11/h22-23H,3,14-20H2,1-2,4-13H3
InChIKeyVRHGNTKLEDJXLD-UHFFFAOYSA-N
XLogP7.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate?
The IUPAC name of bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate (CID 135153825) is bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate?
The canonical SMILES for bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate is C=C(CC(=O)OC(C)CC(C)(CCC)OOC(C)(C)C)C(=O)OC(C)CC(C)(CCC)OOC(C)(C)C.
What is the InChIKey of bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate?
The InChIKey is VRHGNTKLEDJXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O8/c1-14-16-28(12,36-34-26(6,7)8)19-22(4)32-24(30)18-21(3)25(31)33-23(5)20-29(13,17-15-2)37-35-27(9,10)11/h22-23H,3,14-20H2,1-2,4-13H3.
What are the key properties of bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate?
bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate has a molecular weight of 530.74 g/mol, XLogP of 7.19, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate is sourced from PubChem (CID 135153825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).