(3-methyl-4-methylperoxybutyl)benzene

C12H18O2 — CID 88945155

IUPAC(3-methyl-4-methylperoxybutyl)benzene
SMILESCOOCC(C)CCc1ccccc1
InChIInChI=1S/C12H18O2/c1-11(10-14-13-2)8-9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyMJDYJFOWYFNILP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds6

About (3-methyl-4-methylperoxybutyl)benzene

(3-methyl-4-methylperoxybutyl)benzene (PubChem CID 88945155) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3-methyl-4-methylperoxybutyl)benzene.

Molecular Properties

Compound Name(3-methyl-4-methylperoxybutyl)benzene
PubChem CID88945155
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3-methyl-4-methylperoxybutyl)benzene
SMILESCOOCC(C)CCc1ccccc1
InChIInChI=1S/C12H18O2/c1-11(10-14-13-2)8-9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyMJDYJFOWYFNILP-UHFFFAOYSA-N
XLogP2.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

acetylene;hydrogen;(2-methyl-4-phenylbutyl)benzene
CID 143824373
(2S)-N,2-dimethyl-4-phenylbutan-1-amine
CID 134172295
3,4-dimethylhexylbenzene
CID 72602417
(2R)-2-deuterio-4-phenylbutan-2-ol
CID 162415693
ethene;3-methylbutylbenzene
CID 145421013
(2S)-4-phenylbutan-2-amine
CID 6994564
(2R)-4-phenylbutane-2-thiol
CID 28974861
5-methylheptylbenzene
CID 564254
[3-methyl-5-(3-methyl-5-phenylpent-1-enoxy)pent-4-enyl]benzene
CID 67234615
trimethyl(2-phenylethyl)phosphanium
CID 10777798
CID 173414157
CID 173414157
3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid
CID 174324982

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-methylperoxybutyl)benzene?
The IUPAC name of (3-methyl-4-methylperoxybutyl)benzene (CID 88945155) is (3-methyl-4-methylperoxybutyl)benzene.
What is the SMILES notation for (3-methyl-4-methylperoxybutyl)benzene?
The canonical SMILES for (3-methyl-4-methylperoxybutyl)benzene is COOCC(C)CCc1ccccc1.
What is the InChIKey of (3-methyl-4-methylperoxybutyl)benzene?
The InChIKey is MJDYJFOWYFNILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(10-14-13-2)8-9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of (3-methyl-4-methylperoxybutyl)benzene?
(3-methyl-4-methylperoxybutyl)benzene has a molecular weight of 194.27 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-methylperoxybutyl)benzene is sourced from PubChem (CID 88945155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).