7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one

C16H20O2 — CID 174371835

IUPAC7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(COc1ccccc1)C(=O)C2
InChIInChI=1S/C16H20O2/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyUNKCLABZYLRXIA-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.46
Rot. Bonds3

About 7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 174371835) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID174371835
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(COc1ccccc1)C(=O)C2
InChIInChI=1S/C16H20O2/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyUNKCLABZYLRXIA-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one (CID 174371835) is 7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(COc1ccccc1)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is UNKCLABZYLRXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 244.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 174371835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).