benzene;hydroperoxyethane

C8H12O2 — CID 87079316

IUPACbenzene;hydroperoxyethane
SMILESCCOO.c1ccccc1
InChIInChI=1S/C6H6.C2H6O2/c1-2-4-6-5-3-1;1-2-4-3/h1-6H;3H,2H2,1H3
InChIKeyBBHDEHUJILDDGT-UHFFFAOYSA-N
MW140.18 g/mol
LogP2.18
Rot. Bonds1

About benzene;hydroperoxyethane

benzene;hydroperoxyethane (PubChem CID 87079316) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is benzene;hydroperoxyethane.

Molecular Properties

Compound Namebenzene;hydroperoxyethane
PubChem CID87079316
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namebenzene;hydroperoxyethane
SMILESCCOO.c1ccccc1
InChIInChI=1S/C6H6.C2H6O2/c1-2-4-6-5-3-1;1-2-4-3/h1-6H;3H,2H2,1H3
InChIKeyBBHDEHUJILDDGT-UHFFFAOYSA-N
XLogP2.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of benzene;hydroperoxyethane?
The IUPAC name of benzene;hydroperoxyethane (CID 87079316) is benzene;hydroperoxyethane.
What is the SMILES notation for benzene;hydroperoxyethane?
The canonical SMILES for benzene;hydroperoxyethane is CCOO.c1ccccc1.
What is the InChIKey of benzene;hydroperoxyethane?
The InChIKey is BBHDEHUJILDDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H6O2/c1-2-4-6-5-3-1;1-2-4-3/h1-6H;3H,2H2,1H3.
What are the key properties of benzene;hydroperoxyethane?
benzene;hydroperoxyethane has a molecular weight of 140.18 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;hydroperoxyethane is sourced from PubChem (CID 87079316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).