1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene

C17H28O2 — CID 101301269

IUPAC1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene
SMILESCCCCCC(C)(C)OOc1ccc(C(C)C)cc1
InChIInChI=1S/C17H28O2/c1-6-7-8-13-17(4,5)19-18-16-11-9-15(10-12-16)14(2)3/h9-12,14H,6-8,13H2,1-5H3
InChIKeyVPGKABQXIAMHBO-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.48
Rot. Bonds8

About 1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene

1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene (PubChem CID 101301269) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene
PubChem CID101301269
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene
SMILESCCCCCC(C)(C)OOc1ccc(C(C)C)cc1
InChIInChI=1S/C17H28O2/c1-6-7-8-13-17(4,5)19-18-16-11-9-15(10-12-16)14(2)3/h9-12,14H,6-8,13H2,1-5H3
InChIKeyVPGKABQXIAMHBO-UHFFFAOYSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.48
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

1-(4-methylheptan-4-ylperoxy)-4-propan-2-ylbenzene
CID 101301230
1-(2,3-dimethylhexan-3-ylperoxy)-4-propan-2-ylbenzene
CID 101301233
2-methylhexan-2-ylperoxybenzene
CID 151514509
1-tert-butylperoxy-4-propan-2-ylbenzene
CID 20523322
1-(2-methylbutan-2-yloxy)-4-propan-2-ylbenzene
CID 118631923
2-methyl-1-(4-propan-2-ylphenyl)heptan-2-ol
CID 80557871
2-tert-butylperoxy-2-methylheptane
CID 21475586
N-pentyl-2-(4-propan-2-ylphenoxy)propanamide
CID 64763482
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-oct-1-ynoxy-4-propan-2-ylbenzene
CID 135069050
1-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17331857

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene?
The IUPAC name of 1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene (CID 101301269) is 1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene is CCCCCC(C)(C)OOc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene?
The InChIKey is VPGKABQXIAMHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-7-8-13-17(4,5)19-18-16-11-9-15(10-12-16)14(2)3/h9-12,14H,6-8,13H2,1-5H3.
What are the key properties of 1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene?
1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene has a molecular weight of 264.41 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene is sourced from PubChem (CID 101301269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).