[(E)-5-hydroperoxypent-1-enyl]benzene

C11H14O2 — CID 6438577

IUPAC[(E)-5-hydroperoxypent-1-enyl]benzene
SMILESOOCCC/C=C/c1ccccc1
InChIInChI=1S/C11H14O2/c12-13-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9,12H,2,6,10H2/b9-5+
InChIKeyMQSMIOKTOYAPHO-WEVVVXLNSA-N
MW178.23 g/mol
LogP2.97
Rot. Bonds5

About [(E)-5-hydroperoxypent-1-enyl]benzene

[(E)-5-hydroperoxypent-1-enyl]benzene (PubChem CID 6438577) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is [(E)-5-hydroperoxypent-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-5-hydroperoxypent-1-enyl]benzene
PubChem CID6438577
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name[(E)-5-hydroperoxypent-1-enyl]benzene
SMILESOOCCC/C=C/c1ccccc1
InChIInChI=1S/C11H14O2/c12-13-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9,12H,2,6,10H2/b9-5+
InChIKeyMQSMIOKTOYAPHO-WEVVVXLNSA-N
XLogP2.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': '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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Frequently Asked Questions

What is the IUPAC name of [(E)-5-hydroperoxypent-1-enyl]benzene?
The IUPAC name of [(E)-5-hydroperoxypent-1-enyl]benzene (CID 6438577) is [(E)-5-hydroperoxypent-1-enyl]benzene.
What is the SMILES notation for [(E)-5-hydroperoxypent-1-enyl]benzene?
The canonical SMILES for [(E)-5-hydroperoxypent-1-enyl]benzene is OOCCC/C=C/c1ccccc1.
What is the InChIKey of [(E)-5-hydroperoxypent-1-enyl]benzene?
The InChIKey is MQSMIOKTOYAPHO-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H14O2/c12-13-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9,12H,2,6,10H2/b9-5+.
What are the key properties of [(E)-5-hydroperoxypent-1-enyl]benzene?
[(E)-5-hydroperoxypent-1-enyl]benzene has a molecular weight of 178.23 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-hydroperoxypent-1-enyl]benzene is sourced from PubChem (CID 6438577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).