1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C21H32O2 — CID 122603320

IUPAC1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CCCC13CCC(CC1=O)C3(C)C)C(=O)C2
InChIInChI=1S/C21H32O2/c1-18(2)14-6-10-20(18,16(22)12-14)8-5-9-21-11-7-15(13-17(21)23)19(21,3)4/h14-15H,5-13H2,1-4H3
InChIKeyUDCABHWIZRFXHR-UHFFFAOYSA-N
MW316.48 g/mol
LogP4.95
Rot. Bonds4

About 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 122603320) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID122603320
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Name1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CCCC13CCC(CC1=O)C3(C)C)C(=O)C2
InChIInChI=1S/C21H32O2/c1-18(2)14-6-10-20(18,16(22)12-14)8-5-9-21-11-7-15(13-17(21)23)19(21,3)4/h14-15H,5-13H2,1-4H3
InChIKeyUDCABHWIZRFXHR-UHFFFAOYSA-N
XLogP4.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 122603320) is 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CCCC13CCC(CC1=O)C3(C)C)C(=O)C2.
What is the InChIKey of 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is UDCABHWIZRFXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-18(2)14-6-10-20(18,16(22)12-14)8-5-9-21-11-7-15(13-17(21)23)19(21,3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 316.48 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 122603320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).