ethylperoxyethane;3-methylheptane

C12H28O2 — CID 161352622

IUPACethylperoxyethane;3-methylheptane
SMILESCCCCC(C)CC.CCOOCC
InChIInChI=1S/C8H18.C4H10O2/c1-4-6-7-8(3)5-2;1-3-5-6-4-2/h8H,4-7H2,1-3H3;3-4H2,1-2H3
InChIKeyVOCSQMIQXZKNFD-UHFFFAOYSA-N
MW204.35 g/mol
LogP4.20
Rot. Bonds7

About ethylperoxyethane;3-methylheptane

ethylperoxyethane;3-methylheptane (PubChem CID 161352622) has the molecular formula C12H28O2 and a molecular weight of 204.35 g/mol. Its IUPAC name is ethylperoxyethane;3-methylheptane.

Molecular Properties

Compound Nameethylperoxyethane;3-methylheptane
PubChem CID161352622
Molecular FormulaC12H28O2
Molecular Weight204.35 g/mol
Exact Mass204.21
IUPAC Nameethylperoxyethane;3-methylheptane
SMILESCCCCC(C)CC.CCOOCC
InChIInChI=1S/C8H18.C4H10O2/c1-4-6-7-8(3)5-2;1-3-5-6-4-2/h8H,4-7H2,1-3H3;3-4H2,1-2H3
InChIKeyVOCSQMIQXZKNFD-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.35
LogP ≤ 54.20
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;2,2,4-trimethylhexane
CID 160854637
3-methylheptane;nickel
CID 158967838
3-methylheptane;octane
CID 144782281
(3R,6S)-3,6-dimethyldecane
CID 170848353
calcium;hydride;3-methylheptane
CID 174879723
3,11-dimethylpentadecane
CID 58340720
N,N-dimethylmethanamine;3-methylheptane
CID 143169890
3-methylheptane;oxotitanium
CID 174602327
(Z)-but-2-ene;3-methylheptane
CID 155572467
3-methylheptane;2-methylpentane
CID 165405793
3-methyldodecane
CID 28469
hexane;3-methylnonane
CID 173294071

Frequently Asked Questions

What is the IUPAC name of ethylperoxyethane;3-methylheptane?
The IUPAC name of ethylperoxyethane;3-methylheptane (CID 161352622) is ethylperoxyethane;3-methylheptane.
What is the SMILES notation for ethylperoxyethane;3-methylheptane?
The canonical SMILES for ethylperoxyethane;3-methylheptane is CCCCC(C)CC.CCOOCC.
What is the InChIKey of ethylperoxyethane;3-methylheptane?
The InChIKey is VOCSQMIQXZKNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C4H10O2/c1-4-6-7-8(3)5-2;1-3-5-6-4-2/h8H,4-7H2,1-3H3;3-4H2,1-2H3.
What are the key properties of ethylperoxyethane;3-methylheptane?
ethylperoxyethane;3-methylheptane has a molecular weight of 204.35 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylperoxyethane;3-methylheptane is sourced from PubChem (CID 161352622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).