4-(bicyclo[2.2.1]heptan-2-yl)-2,6-dimethylcyclohexanone|4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylcyclohexan-1-one|4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylcyclohexan-1-one

General Information

Structure

Molecular Formula

C₁₅H₂₄O

Molecular Mass

220.35046

Exact Mass

220.18271539

Charge

InChI

InChI=1S/C15H24O/c1-9-5-13(6-10(2)15(9)16)14-8-11-3-4-12(14)7-11/h9-14H,3-8H2,1-2H3

InChIKey

RFIRDPUJDHCPEO-UHFFFAOYSA-N

Canonic Smiles

O=C1C(C)CC(CC1C)C1CC2CC1CC2

Isomeric Smiles

C1(C2C3CC(C2)CC3)CC(C(=O)C(C1)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.1284976

LogD (pH = 7.4)

4.1284976

Log P

4.1284976

Molar Refractivity

65.7894

Polarizability

26.251266

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-(bicyclo[2.2.1]heptan-2-yl)-2,6-dimethylcyclohexanone

IUPAC Traditional name

4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylcyclohexan-1-one

IUPAC name

4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylcyclohexan-1-one

Names and Identifiers

Registration numbers

PubChem CID

4890717

PubChem SID

162107846

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119664