1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene

C17H26O2 — CID 135153870

IUPAC1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(C(C)COOC(C)(C)CC)c1
InChIInChI=1S/C17H26O2/c1-7-17(5,6)19-18-12-14(4)16-10-8-9-15(11-16)13(2)3/h8-11,14H,2,7,12H2,1,3-6H3
InChIKeyXXOOBBZXJJTDDP-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.96
Rot. Bonds7

About 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene

1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene (PubChem CID 135153870) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene
PubChem CID135153870
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(C(C)COOC(C)(C)CC)c1
InChIInChI=1S/C17H26O2/c1-7-17(5,6)19-18-12-14(4)16-10-8-9-15(11-16)13(2)3/h8-11,14H,2,7,12H2,1,3-6H3
InChIKeyXXOOBBZXJJTDDP-UHFFFAOYSA-N
XLogP4.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.96
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'}

Analyze 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 23527697
CID 23527697
1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene
CID 118064670
ethyl 2-(3-prop-1-en-2-ylphenyl)propanoate
CID 68528619
N'-propan-2-yl-N-[2-(3-prop-1-en-2-ylphenyl)propyl]methanediimine
CID 18962771
1,3-bis(prop-1-en-2-yl)benzene;2-tert-butylperoxy-2-methylpropane
CID 175999840
[4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate
CID 154640881
1-propan-2-yl-2-prop-1-en-2-ylbenzene;1-propan-2-yl-3-prop-1-en-2-ylbenzene
CID 173398854
[4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone
CID 88515487
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene
CID 174913877
2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
CID 59409220
1-(2-methylbutan-2-yloxy)-4-prop-1-en-2-ylbenzene
CID 22336719

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene?
The IUPAC name of 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene (CID 135153870) is 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene is C=C(C)c1cccc(C(C)COOC(C)(C)CC)c1.
What is the InChIKey of 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene?
The InChIKey is XXOOBBZXJJTDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-7-17(5,6)19-18-12-14(4)16-10-8-9-15(11-16)13(2)3/h8-11,14H,2,7,12H2,1,3-6H3.
What are the key properties of 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene?
1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene has a molecular weight of 262.39 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene is sourced from PubChem (CID 135153870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).