benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene

C36H49O6+ — CID 158279714

IUPACbenzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene
SMILESC=CC.CC(C)(OO)c1ccccc1.CC(C)=O.CC(C)c1ccccc1.O=O.Oc1ccccc1.[H+].c1ccccc1
InChIInChI=1S/C9H12O2.C9H12.C6H6O.C6H6.C3H6O.C3H6.O2/c1-9(2,11-10)8-6-4-3-5-7-8;1-8(2)9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3(2)4;1-3-2;1-2/h3-7,10H,1-2H3;3-8H,1-2H3;1-5,7H;1-6H;1-2H3;3H,1H2,2H3;/p+1
InChIKeyGKBIELASZLMRLZ-UHFFFAOYSA-O
MW577.78 g/mol
LogP10.27
Rot. Bonds3

About benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene

benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene (PubChem CID 158279714) has the molecular formula C36H49O6+ and a molecular weight of 577.78 g/mol. Its IUPAC name is benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene.

Molecular Properties

Compound Namebenzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene
PubChem CID158279714
Molecular FormulaC36H49O6+
Molecular Weight577.78 g/mol
Exact Mass577.35
IUPAC Namebenzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene
SMILESC=CC.CC(C)(OO)c1ccccc1.CC(C)=O.CC(C)c1ccccc1.O=O.Oc1ccccc1.[H+].c1ccccc1
InChIInChI=1S/C9H12O2.C9H12.C6H6O.C6H6.C3H6O.C3H6.O2/c1-9(2,11-10)8-6-4-3-5-7-8;1-8(2)9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3(2)4;1-3-2;1-2/h3-7,10H,1-2H3;3-8H,1-2H3;1-5,7H;1-6H;1-2H3;3H,1H2,2H3;/p+1
InChIKeyGKBIELASZLMRLZ-UHFFFAOYSA-O
XLogP10.27
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.78
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene?
The IUPAC name of benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene (CID 158279714) is benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene.
What is the SMILES notation for benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene?
The canonical SMILES for benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene is C=CC.CC(C)(OO)c1ccccc1.CC(C)=O.CC(C)c1ccccc1.O=O.Oc1ccccc1.[H+].c1ccccc1.
What is the InChIKey of benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene?
The InChIKey is GKBIELASZLMRLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12O2.C9H12.C6H6O.C6H6.C3H6O.C3H6.O2/c1-9(2,11-10)8-6-4-3-5-7-8;1-8(2)9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3(2)4;1-3-2;1-2/h3-7,10H,1-2H3;3-8H,1-2H3;1-5,7H;1-6H;1-2H3;3H,1H2,2H3;/p+1.
What are the key properties of benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene?
benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene has a molecular weight of 577.78 g/mol, XLogP of 10.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene is sourced from PubChem (CID 158279714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).