1-(1-hydroperoxyethyl)-4-propoxybenzene

C11H16O3 — CID 11241018

IUPAC1-(1-hydroperoxyethyl)-4-propoxybenzene
SMILESCCCOc1ccc(C(C)OO)cc1
InChIInChI=1S/C11H16O3/c1-3-8-13-11-6-4-10(5-7-11)9(2)14-12/h4-7,9,12H,3,8H2,1-2H3
InChIKeyVVQYWZBYSWBZIE-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.03
Rot. Bonds5

About 1-(1-hydroperoxyethyl)-4-propoxybenzene

1-(1-hydroperoxyethyl)-4-propoxybenzene (PubChem CID 11241018) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(1-hydroperoxyethyl)-4-propoxybenzene.

Molecular Properties

Compound Name1-(1-hydroperoxyethyl)-4-propoxybenzene
PubChem CID11241018
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-(1-hydroperoxyethyl)-4-propoxybenzene
SMILESCCCOc1ccc(C(C)OO)cc1
InChIInChI=1S/C11H16O3/c1-3-8-13-11-6-4-10(5-7-11)9(2)14-12/h4-7,9,12H,3,8H2,1-2H3
InChIKeyVVQYWZBYSWBZIE-UHFFFAOYSA-N
XLogP3.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-propoxy-4-[4-(1-propoxyethyl)phenyl]benzene
CID 139694252
3-methyl-1-(4-propoxyphenyl)butane-1,2-diol
CID 103456682
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
2-chloro-1-(4-propoxyphenyl)ethanol
CID 83001734
2-(butan-2-ylamino)-2-(4-propoxyphenyl)ethanol
CID 62496976
(2S)-2-[1-(4-propoxyphenyl)ethylamino]butan-1-ol
CID 104980899
1-(1-nonoxyethyl)-4-(4-propoxyphenyl)benzene
CID 139693595
2-(butan-2-ylamino)-1-(4-propoxyphenyl)propan-1-ol
CID 82314100
1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene
CID 139693864
N,2,3-trimethyl-1-(4-propoxyphenyl)butan-1-amine
CID 115853346
1-propan-2-yloxy-4-propoxybenzene
CID 57276091
1-(4-propoxyphenyl)propan-1-amine
CID 16783118

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroperoxyethyl)-4-propoxybenzene?
The IUPAC name of 1-(1-hydroperoxyethyl)-4-propoxybenzene (CID 11241018) is 1-(1-hydroperoxyethyl)-4-propoxybenzene.
What is the SMILES notation for 1-(1-hydroperoxyethyl)-4-propoxybenzene?
The canonical SMILES for 1-(1-hydroperoxyethyl)-4-propoxybenzene is CCCOc1ccc(C(C)OO)cc1.
What is the InChIKey of 1-(1-hydroperoxyethyl)-4-propoxybenzene?
The InChIKey is VVQYWZBYSWBZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-8-13-11-6-4-10(5-7-11)9(2)14-12/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 1-(1-hydroperoxyethyl)-4-propoxybenzene?
1-(1-hydroperoxyethyl)-4-propoxybenzene has a molecular weight of 196.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroperoxyethyl)-4-propoxybenzene is sourced from PubChem (CID 11241018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).