[2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate

C20H40O7 — CID 11143682

IUPAC[2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate
SMILESCCCCC(CC)C(=O)OOC(C)(OOC(C)(OO)C(C)CC)C(C)CC
InChIInChI=1S/C20H40O7/c1-9-13-14-17(12-4)18(21)23-25-20(8,16(6)11-3)27-26-19(7,24-22)15(5)10-2/h15-17,22H,9-14H2,1-8H3
InChIKeySOZZCKIVXOJBOR-UHFFFAOYSA-N
MW392.53 g/mol
LogP5.64
Rot. Bonds15

About [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate

[2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate (PubChem CID 11143682) has the molecular formula C20H40O7 and a molecular weight of 392.53 g/mol. Its IUPAC name is [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate.

Molecular Properties

Compound Name[2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate
PubChem CID11143682
Molecular FormulaC20H40O7
Molecular Weight392.53 g/mol
Exact Mass392.28
IUPAC Name[2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate
SMILESCCCCC(CC)C(=O)OOC(C)(OOC(C)(OO)C(C)CC)C(C)CC
InChIInChI=1S/C20H40O7/c1-9-13-14-17(12-4)18(21)23-25-20(8,16(6)11-3)27-26-19(7,24-22)15(5)10-2/h15-17,22H,9-14H2,1-8H3
InChIKeySOZZCKIVXOJBOR-UHFFFAOYSA-N
XLogP5.64
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate with MolForge

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Related Compounds

(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 139926955
(4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 54132789
N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate
CID 23173050
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
2-cyclohexylpropan-2-yl 2-ethylhexaneperoxoate
CID 71344963
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
ditert-butyl 2-ethyl-5-methylhexanediperoxoate
CID 101280577

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate?
The IUPAC name of [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate (CID 11143682) is [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate.
What is the SMILES notation for [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate?
The canonical SMILES for [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate is CCCCC(CC)C(=O)OOC(C)(OOC(C)(OO)C(C)CC)C(C)CC.
What is the InChIKey of [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate?
The InChIKey is SOZZCKIVXOJBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O7/c1-9-13-14-17(12-4)18(21)23-25-20(8,16(6)11-3)27-26-19(7,24-22)15(5)10-2/h15-17,22H,9-14H2,1-8H3.
What are the key properties of [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate?
[2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate has a molecular weight of 392.53 g/mol, XLogP of 5.64, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate is sourced from PubChem (CID 11143682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).