1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one

C17H28O2 — CID 129041072

IUPAC1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC12CC(CC(=O)C(C)(C)C)(C1)C2
InChIInChI=1S/C17H28O2/c1-14(2,3)12(18)7-16-9-17(10-16,11-16)8-13(19)15(4,5)6/h7-11H2,1-6H3
InChIKeyLAVLKHOWOSOMAX-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.17
Rot. Bonds4

About 1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one

1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one (PubChem CID 129041072) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one
PubChem CID129041072
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC12CC(CC(=O)C(C)(C)C)(C1)C2
InChIInChI=1S/C17H28O2/c1-14(2,3)12(18)7-16-9-17(10-16,11-16)8-13(19)15(4,5)6/h7-11H2,1-6H3
InChIKeyLAVLKHOWOSOMAX-UHFFFAOYSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one (CID 129041072) is 1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CC12CC(CC(=O)C(C)(C)C)(C1)C2.
What is the InChIKey of 1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one?
The InChIKey is LAVLKHOWOSOMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-14(2,3)12(18)7-16-9-17(10-16,11-16)8-13(19)15(4,5)6/h7-11H2,1-6H3.
What are the key properties of 1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one?
1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one has a molecular weight of 264.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 129041072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).