(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate

C24H46O4 — CID 88735884

IUPAC(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate
SMILESCCC(CC(=O)OOC(=O)CC(CC)CC(C)(CC)CC)CC(C)(CC)CC
InChIInChI=1S/C24H46O4/c1-9-19(17-23(7,11-3)12-4)15-21(25)27-28-22(26)16-20(10-2)18-24(8,13-5)14-6/h19-20H,9-18H2,1-8H3
InChIKeyITFSHNDTMCETFP-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.25
Rot. Bonds14

About (3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate

(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate (PubChem CID 88735884) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is (3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate.

Molecular Properties

Compound Name(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate
PubChem CID88735884
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate
SMILESCCC(CC(=O)OOC(=O)CC(CC)CC(C)(CC)CC)CC(C)(CC)CC
InChIInChI=1S/C24H46O4/c1-9-19(17-23(7,11-3)12-4)15-21(25)27-28-22(26)16-20(10-2)18-24(8,13-5)14-6/h19-20H,9-18H2,1-8H3
InChIKeyITFSHNDTMCETFP-UHFFFAOYSA-N
XLogP7.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-ethyl-3,3-dimethylheptanedioate
CID 123685679
tert-butyl 3-ethylheptanoate
CID 545580
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
1-bromo-3,5-diethyl-5-methylheptane
CID 142522205
methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane
CID 142102526
3,5,5-triethylheptanoic acid
CID 545359
3-amino-5-ethyl-5-methylheptanoic acid
CID 174222346
[2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate
CID 87480149
3-ethyl-3-methylpentane-1,1-diol
CID 23586221
6-ethyl-3-methoxy-3-methyloctan-4-one
CID 116746584
2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid
CID 22168332
tert-butyl (3R)-3-methylpentanoate
CID 158245009

Frequently Asked Questions

What is the IUPAC name of (3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate?
The IUPAC name of (3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate (CID 88735884) is (3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate.
What is the SMILES notation for (3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate?
The canonical SMILES for (3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate is CCC(CC(=O)OOC(=O)CC(CC)CC(C)(CC)CC)CC(C)(CC)CC.
What is the InChIKey of (3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate?
The InChIKey is ITFSHNDTMCETFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-9-19(17-23(7,11-3)12-4)15-21(25)27-28-22(26)16-20(10-2)18-24(8,13-5)14-6/h19-20H,9-18H2,1-8H3.
What are the key properties of (3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate?
(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate has a molecular weight of 398.63 g/mol, XLogP of 7.25, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate is sourced from PubChem (CID 88735884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).