ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane

C21H48O2 — CID 160854637

IUPACethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane
SMILESCCC(C)CC(C)(C)C.CCCCC(C)CC.CCOOCC
InChIInChI=1S/C9H20.C8H18.C4H10O2/c1-6-8(2)7-9(3,4)5;1-4-6-7-8(3)5-2;1-3-5-6-4-2/h8H,6-7H2,1-5H3;8H,4-7H2,1-3H3;3-4H2,1-2H3
InChIKeySJRZKDBORVRVSP-UHFFFAOYSA-N
MW332.61 g/mol
LogP7.67
Rot. Bonds9

About ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane

ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane (PubChem CID 160854637) has the molecular formula C21H48O2 and a molecular weight of 332.61 g/mol. Its IUPAC name is ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane.

Molecular Properties

Compound Nameethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane
PubChem CID160854637
Molecular FormulaC21H48O2
Molecular Weight332.61 g/mol
Exact Mass332.37
IUPAC Nameethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane
SMILESCCC(C)CC(C)(C)C.CCCCC(C)CC.CCOOCC
InChIInChI=1S/C9H20.C8H18.C4H10O2/c1-6-8(2)7-9(3,4)5;1-4-6-7-8(3)5-2;1-3-5-6-4-2/h8H,6-7H2,1-5H3;8H,4-7H2,1-3H3;3-4H2,1-2H3
InChIKeySJRZKDBORVRVSP-UHFFFAOYSA-N
XLogP7.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.61
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethylperoxyethane;3-methylheptane
CID 161352622
hexane;2,2,4-trimethyloctane
CID 174278610
4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane
CID 159606053
2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
2,2,4,8,10,10-hexamethylundecane
CID 54023173
3-methylheptane;nickel
CID 158967838
calcium;hydride;3-methylheptane
CID 174879723
3-methylheptane;octane
CID 144782281
(3R,6S)-3,6-dimethyldecane
CID 170848353

Frequently Asked Questions

What is the IUPAC name of ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane?
The IUPAC name of ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane (CID 160854637) is ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane.
What is the SMILES notation for ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane?
The canonical SMILES for ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane is CCC(C)CC(C)(C)C.CCCCC(C)CC.CCOOCC.
What is the InChIKey of ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane?
The InChIKey is SJRZKDBORVRVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.C8H18.C4H10O2/c1-6-8(2)7-9(3,4)5;1-4-6-7-8(3)5-2;1-3-5-6-4-2/h8H,6-7H2,1-5H3;8H,4-7H2,1-3H3;3-4H2,1-2H3.
What are the key properties of ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane?
ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane has a molecular weight of 332.61 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane is sourced from PubChem (CID 160854637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).