hexylbenzene;hydrogen peroxide

C12H20O2 — CID 90001206

IUPAChexylbenzene;hydrogen peroxide
SMILESCCCCCCc1ccccc1.OO
InChIInChI=1S/C12H18.H2O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-2/h5,7-8,10-11H,2-4,6,9H2,1H3;1-2H
InChIKeyIKWSAXPYVBKAOL-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.83
Rot. Bonds5

About hexylbenzene;hydrogen peroxide

hexylbenzene;hydrogen peroxide (PubChem CID 90001206) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is hexylbenzene;hydrogen peroxide.

Molecular Properties

Compound Namehexylbenzene;hydrogen peroxide
PubChem CID90001206
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namehexylbenzene;hydrogen peroxide
SMILESCCCCCCc1ccccc1.OO
InChIInChI=1S/C12H18.H2O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-2/h5,7-8,10-11H,2-4,6,9H2,1H3;1-2H
InChIKeyIKWSAXPYVBKAOL-UHFFFAOYSA-N
XLogP3.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.83
H-Bond Donors ≤ 52
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'}

Analyze hexylbenzene;hydrogen peroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
CID 70103153
CID 70103153
potassium;hydride;octadecylbenzene
CID 173344678
sodium;hydride;pentadecylbenzene
CID 173461904
dodecylbenzene;phenol
CID 159734519

Frequently Asked Questions

What is the IUPAC name of hexylbenzene;hydrogen peroxide?
The IUPAC name of hexylbenzene;hydrogen peroxide (CID 90001206) is hexylbenzene;hydrogen peroxide.
What is the SMILES notation for hexylbenzene;hydrogen peroxide?
The canonical SMILES for hexylbenzene;hydrogen peroxide is CCCCCCc1ccccc1.OO.
What is the InChIKey of hexylbenzene;hydrogen peroxide?
The InChIKey is IKWSAXPYVBKAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.H2O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-2/h5,7-8,10-11H,2-4,6,9H2,1H3;1-2H.
What are the key properties of hexylbenzene;hydrogen peroxide?
hexylbenzene;hydrogen peroxide has a molecular weight of 196.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexylbenzene;hydrogen peroxide is sourced from PubChem (CID 90001206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).