1,1-bis(tert-butylperoxy)-2-methylheptane

C16H34O4 — CID 139620799

IUPAC1,1-bis(tert-butylperoxy)-2-methylheptane
SMILESCCCCCC(C)C(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C16H34O4/c1-9-10-11-12-13(2)14(17-19-15(3,4)5)18-20-16(6,7)8/h13-14H,9-12H2,1-8H3
InChIKeyOQJVQCHRZBDPIM-UHFFFAOYSA-N
MW290.44 g/mol
LogP5.02
Rot. Bonds9

About 1,1-bis(tert-butylperoxy)-2-methylheptane

1,1-bis(tert-butylperoxy)-2-methylheptane (PubChem CID 139620799) has the molecular formula C16H34O4 and a molecular weight of 290.44 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)-2-methylheptane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)-2-methylheptane
PubChem CID139620799
Molecular FormulaC16H34O4
Molecular Weight290.44 g/mol
Exact Mass290.25
IUPAC Name1,1-bis(tert-butylperoxy)-2-methylheptane
SMILESCCCCCC(C)C(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C16H34O4/c1-9-10-11-12-13(2)14(17-19-15(3,4)5)18-20-16(6,7)8/h13-14H,9-12H2,1-8H3
InChIKeyOQJVQCHRZBDPIM-UHFFFAOYSA-N
XLogP5.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(tert-butylperoxy)-2-methylhexane
CID 22184035
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
11,12-dimethyltricosane
CID 173430605
8,9-dimethylhexacosane
CID 160651612
bis(1-tert-butylperoxyhexadecyl) carbonate
CID 139805779
11-butyl-8,10,12-trimethyl-9-pentyltricosane
CID 123560008
(2R)-heptan-2-ol
CID 6992611
3,4-dimethyldecane;ethane
CID 170980289
2,3-dimethylnonacosane
CID 71331945
(2S)-octadecan-2-ol
CID 25022019

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(tert-butylperoxy)-2-methylheptane?
The IUPAC name of 1,1-bis(tert-butylperoxy)-2-methylheptane (CID 139620799) is 1,1-bis(tert-butylperoxy)-2-methylheptane.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)-2-methylheptane?
The canonical SMILES for 1,1-bis(tert-butylperoxy)-2-methylheptane is CCCCCC(C)C(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 1,1-bis(tert-butylperoxy)-2-methylheptane?
The InChIKey is OQJVQCHRZBDPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4/c1-9-10-11-12-13(2)14(17-19-15(3,4)5)18-20-16(6,7)8/h13-14H,9-12H2,1-8H3.
What are the key properties of 1,1-bis(tert-butylperoxy)-2-methylheptane?
1,1-bis(tert-butylperoxy)-2-methylheptane has a molecular weight of 290.44 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(tert-butylperoxy)-2-methylheptane is sourced from PubChem (CID 139620799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).