[hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene

C12H16O3 — CID 10727068

IUPAC[hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene
SMILESC=CC(C)(C)OC(OO)c1ccccc1
InChIInChI=1S/C12H16O3/c1-4-12(2,3)14-11(15-13)10-8-6-5-7-9-10/h4-9,11,13H,1H2,2-3H3
InChIKeyBUGQEGQRLJZKSM-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.16
Rot. Bonds5

About [hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene

[hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene (PubChem CID 10727068) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene.

Molecular Properties

Compound Name[hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene
PubChem CID10727068
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene
SMILESC=CC(C)(C)OC(OO)c1ccccc1
InChIInChI=1S/C12H16O3/c1-4-12(2,3)14-11(15-13)10-8-6-5-7-9-10/h4-9,11,13H,1H2,2-3H3
InChIKeyBUGQEGQRLJZKSM-UHFFFAOYSA-N
XLogP3.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Benzyl acetate
CID 8785
Benzyl formate
CID 7708
Benzaldehyde dimethyl acetal
CID 62375
Benzyl ethyl ether
CID 10873
alpha-Methylbenzyl formate
CID 346286
Benzyl butyl ether
CID 61134
Benzaldehyde propylene glycol acetal
CID 595928
(Diethoxymethyl)benzene
CID 69884
Benzyl methyl ether
CID 10869
1,3-Dioxan-5-ol, 2-phenyl-
CID 74362
1-Benzyloxy-1-(2-methoxyethoxy)ethane
CID 22235151
Benzyl octyl ether
CID 347508

Frequently Asked Questions

What is the IUPAC name of [hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene?
The IUPAC name of [hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene (CID 10727068) is [hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene.
What is the SMILES notation for [hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene?
The canonical SMILES for [hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene is C=CC(C)(C)OC(OO)c1ccccc1.
What is the InChIKey of [hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene?
The InChIKey is BUGQEGQRLJZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-12(2,3)14-11(15-13)10-8-6-5-7-9-10/h4-9,11,13H,1H2,2-3H3.
What are the key properties of [hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene?
[hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene has a molecular weight of 208.26 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroperoxy(2-methylbut-3-en-2-yloxy)methyl]benzene is sourced from PubChem (CID 10727068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).