benzenecarboperoxoic acid;propane

C10H14O3 — CID 87106834

IUPACbenzenecarboperoxoic acid;propane
SMILESCCC.O=C(OO)c1ccccc1
InChIInChI=1S/C7H6O3.C3H8/c8-7(10-9)6-4-2-1-3-5-6;1-3-2/h1-5,9H;3H2,1-2H3
InChIKeyNEQCYFCOWZGZAR-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.73
Rot. Bonds1

About benzenecarboperoxoic acid;propane

benzenecarboperoxoic acid;propane (PubChem CID 87106834) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is benzenecarboperoxoic acid;propane.

Molecular Properties

Compound Namebenzenecarboperoxoic acid;propane
PubChem CID87106834
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namebenzenecarboperoxoic acid;propane
SMILESCCC.O=C(OO)c1ccccc1
InChIInChI=1S/C7H6O3.C3H8/c8-7(10-9)6-4-2-1-3-5-6;1-3-2/h1-5,9H;3H2,1-2H3
InChIKeyNEQCYFCOWZGZAR-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.73
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

magnesium;benzenecarboperoxoic acid;hydride;hexahydrate
CID 174404626
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
benzenecarboperoxoic acid;thiophene
CID 174655915
triethylstannyl benzoate
CID 16692834
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
benzenecarboperoxoic acid;dodecane-1-thiol;toluene
CID 88671214
CID 158970570
CID 158970570
(2-ethylsulfonylphenyl) benzoate
CID 174700811
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
ethylphosphanyl benzoate
CID 70434522
chloroethane;ethyl benzoate
CID 91175503

Frequently Asked Questions

What is the IUPAC name of benzenecarboperoxoic acid;propane?
The IUPAC name of benzenecarboperoxoic acid;propane (CID 87106834) is benzenecarboperoxoic acid;propane.
What is the SMILES notation for benzenecarboperoxoic acid;propane?
The canonical SMILES for benzenecarboperoxoic acid;propane is CCC.O=C(OO)c1ccccc1.
What is the InChIKey of benzenecarboperoxoic acid;propane?
The InChIKey is NEQCYFCOWZGZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C3H8/c8-7(10-9)6-4-2-1-3-5-6;1-3-2/h1-5,9H;3H2,1-2H3.
What are the key properties of benzenecarboperoxoic acid;propane?
benzenecarboperoxoic acid;propane has a molecular weight of 182.22 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboperoxoic acid;propane is sourced from PubChem (CID 87106834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).