1-(2-hydroperoxypropyl)-3-propylbenzene

C12H18O2 — CID 88531628

IUPAC1-(2-hydroperoxypropyl)-3-propylbenzene
SMILESCCCc1cccc(CC(C)OO)c1
InChIInChI=1S/C12H18O2/c1-3-5-11-6-4-7-12(9-11)8-10(2)14-13/h4,6-7,9-10,13H,3,5,8H2,1-2H3
InChIKeyVTVMITXBRYZHEX-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.06
Rot. Bonds5

About 1-(2-hydroperoxypropyl)-3-propylbenzene

1-(2-hydroperoxypropyl)-3-propylbenzene (PubChem CID 88531628) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(2-hydroperoxypropyl)-3-propylbenzene.

Molecular Properties

Compound Name1-(2-hydroperoxypropyl)-3-propylbenzene
PubChem CID88531628
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(2-hydroperoxypropyl)-3-propylbenzene
SMILESCCCc1cccc(CC(C)OO)c1
InChIInChI=1S/C12H18O2/c1-3-5-11-6-4-7-12(9-11)8-10(2)14-13/h4,6-7,9-10,13H,3,5,8H2,1-2H3
InChIKeyVTVMITXBRYZHEX-UHFFFAOYSA-N
XLogP3.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.06
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

3-methyl-4-(3-propylphenyl)butan-2-one
CID 126489202
1,3-bis(2-ethoxypropyl)benzene
CID 71389865
ethyl 2-amino-3-(3-propylphenyl)propanoate;hydrochloride
CID 135364891
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553
1-phenyl-2-(3-propylphenyl)ethanone
CID 152762612
4-[2-[3-[2-(3-propylphenyl)propyl]phenyl]propyl]phenol
CID 162462140
phenol;3-propylphenol
CID 66960022
1-phenyl-3-propylbenzene
CID 4110465
1-(3-propylphenyl)ethanamine
CID 116543909
2-methyl-N-[2-(3-propylphenyl)ethyl]propan-1-amine
CID 116545559
methyl 2-(3-propylphenyl)acetate
CID 89333992
1,3-bis[(2S)-2-methylbutyl]benzene
CID 102208674

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroperoxypropyl)-3-propylbenzene?
The IUPAC name of 1-(2-hydroperoxypropyl)-3-propylbenzene (CID 88531628) is 1-(2-hydroperoxypropyl)-3-propylbenzene.
What is the SMILES notation for 1-(2-hydroperoxypropyl)-3-propylbenzene?
The canonical SMILES for 1-(2-hydroperoxypropyl)-3-propylbenzene is CCCc1cccc(CC(C)OO)c1.
What is the InChIKey of 1-(2-hydroperoxypropyl)-3-propylbenzene?
The InChIKey is VTVMITXBRYZHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-5-11-6-4-7-12(9-11)8-10(2)14-13/h4,6-7,9-10,13H,3,5,8H2,1-2H3.
What are the key properties of 1-(2-hydroperoxypropyl)-3-propylbenzene?
1-(2-hydroperoxypropyl)-3-propylbenzene has a molecular weight of 194.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroperoxypropyl)-3-propylbenzene is sourced from PubChem (CID 88531628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).