cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane

C19H30O2 — CID 174398055

IUPACcumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESCC(C)c1ccccc1.CC1CCC2CC1(OO)C2(C)C
InChIInChI=1S/C10H18O2.C9H12/c1-7-4-5-8-6-10(7,12-11)9(8,2)3;1-8(2)9-6-4-3-5-7-9/h7-8,11H,4-6H2,1-3H3;3-8H,1-2H3
InChIKeyMNOGFYPWUUKLAD-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.50
Rot. Bonds2

About cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane

cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane (PubChem CID 174398055) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Namecumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane
PubChem CID174398055
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namecumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESCC(C)c1ccccc1.CC1CCC2CC1(OO)C2(C)C
InChIInChI=1S/C10H18O2.C9H12/c1-7-4-5-8-6-10(7,12-11)9(8,2)3;1-8(2)9-6-4-3-5-7-9/h7-8,11H,4-6H2,1-3H3;3-8H,1-2H3
InChIKeyMNOGFYPWUUKLAD-UHFFFAOYSA-N
XLogP5.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.50
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

2-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxycarbonyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
The IUPAC name of cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane (CID 174398055) is cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
The canonical SMILES for cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane is CC(C)c1ccccc1.CC1CCC2CC1(OO)C2(C)C.
What is the InChIKey of cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
The InChIKey is MNOGFYPWUUKLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C9H12/c1-7-4-5-8-6-10(7,12-11)9(8,2)3;1-8(2)9-6-4-3-5-7-9/h7-8,11H,4-6H2,1-3H3;3-8H,1-2H3.
What are the key properties of cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane has a molecular weight of 290.45 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 174398055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).