phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C16H24O2Se — CID 172999582

IUPACphenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.Oc1ccccc1.[SeH2]
InChIInChI=1S/C10H16O.C6H6O.H2Se/c1-9(2)7-4-5-10(9,3)8(11)6-7;7-6-4-2-1-3-5-6;/h7H,4-6H2,1-3H3;1-5,7H;1H2
InChIKeyFJFVVGZFWACKLV-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.88
Rot. Bonds

About phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 172999582) has the molecular formula C16H24O2Se and a molecular weight of 327.33 g/mol. Its IUPAC name is phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Namephenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID172999582
Molecular FormulaC16H24O2Se
Molecular Weight327.33 g/mol
Exact Mass328.09
IUPAC Namephenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.Oc1ccccc1.[SeH2]
InChIInChI=1S/C10H16O.C6H6O.H2Se/c1-9(2)7-4-5-10(9,3)8(11)6-7;7-6-4-2-1-3-5-6;/h7H,4-6H2,1-3H3;1-5,7H;1H2
InChIKeyFJFVVGZFWACKLV-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 172999582) is phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(CC1=O)C2(C)C.Oc1ccccc1.[SeH2].
What is the InChIKey of phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is FJFVVGZFWACKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C6H6O.H2Se/c1-9(2)7-4-5-10(9,3)8(11)6-7;7-6-4-2-1-3-5-6;/h7H,4-6H2,1-3H3;1-5,7H;1H2.
What are the key properties of phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 327.33 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 172999582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).