3-hydroperoxypent-1-en-2-ylbenzene

C11H14O2 — CID 155931439

IUPAC3-hydroperoxypent-1-en-2-ylbenzene
SMILESC=C(c1ccccc1)C(CC)OO
InChIInChI=1S/C11H14O2/c1-3-11(13-12)9(2)10-7-5-4-6-8-10/h4-8,11-12H,2-3H2,1H3
InChIKeyVGSXLPSROQPUPR-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.97
Rot. Bonds4

About 3-hydroperoxypent-1-en-2-ylbenzene

3-hydroperoxypent-1-en-2-ylbenzene (PubChem CID 155931439) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-hydroperoxypent-1-en-2-ylbenzene.

Molecular Properties

Compound Name3-hydroperoxypent-1-en-2-ylbenzene
PubChem CID155931439
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-hydroperoxypent-1-en-2-ylbenzene
SMILESC=C(c1ccccc1)C(CC)OO
InChIInChI=1S/C11H14O2/c1-3-11(13-12)9(2)10-7-5-4-6-8-10/h4-8,11-12H,2-3H2,1H3
InChIKeyVGSXLPSROQPUPR-UHFFFAOYSA-N
XLogP2.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
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

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CID 22718785
4-methoxyhexa-1,2-dien-3-ylbenzene
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N-ethyl-3-phenylbut-3-en-2-amine
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dimethyl-bis(1-phenylethenyl)germane
CID 13022105
2-methyl-3-phenylbut-3-eneperoxoic acid
CID 22151063
2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol
CID 25157251
tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate
CID 102380805
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
1-[(3R)-3-methylpent-1-en-2-yl]-3,5-diphenylbenzene
CID 153374332
3,3-dichloroprop-1-en-2-ylbenzene
CID 139684533
ethoxyethane;1-phenylethenylbenzene
CID 69353422
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxypent-1-en-2-ylbenzene?
The IUPAC name of 3-hydroperoxypent-1-en-2-ylbenzene (CID 155931439) is 3-hydroperoxypent-1-en-2-ylbenzene.
What is the SMILES notation for 3-hydroperoxypent-1-en-2-ylbenzene?
The canonical SMILES for 3-hydroperoxypent-1-en-2-ylbenzene is C=C(c1ccccc1)C(CC)OO.
What is the InChIKey of 3-hydroperoxypent-1-en-2-ylbenzene?
The InChIKey is VGSXLPSROQPUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-11(13-12)9(2)10-7-5-4-6-8-10/h4-8,11-12H,2-3H2,1H3.
What are the key properties of 3-hydroperoxypent-1-en-2-ylbenzene?
3-hydroperoxypent-1-en-2-ylbenzene has a molecular weight of 178.23 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxypent-1-en-2-ylbenzene is sourced from PubChem (CID 155931439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).