1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone

C13H22O — CID 158176722

IUPAC1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone
SMILESCC(=O)C1C2CCC(C2)C1C(C)(C)C
InChIInChI=1S/C13H22O/c1-8(14)11-9-5-6-10(7-9)12(11)13(2,3)4/h9-12H,5-7H2,1-4H3
InChIKeyMOLJAYIGUQAEDP-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.28
Rot. Bonds1

About 1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone

1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone (PubChem CID 158176722) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone
PubChem CID158176722
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone
SMILESCC(=O)C1C2CCC(C2)C1C(C)(C)C
InChIInChI=1S/C13H22O/c1-8(14)11-9-5-6-10(7-9)12(11)13(2,3)4/h9-12H,5-7H2,1-4H3
InChIKeyMOLJAYIGUQAEDP-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-tert-butylbicyclo[2.1.1]hexane
CID 140587712
(2R,3R)-3-tert-butylbicyclo[2.2.1]heptan-2-ol
CID 171582038
(1S,5R)-6-tert-butylbicyclo[3.1.1]heptane
CID 159774556
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
(1S,2S,3S,4S)-2-N,3-N-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 98532767
(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 98112397
(1S,2S,3R,4S)-2-N,2-N,3-N,3-N-tetramethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 98532778
tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 178194354
bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 139388049
1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone
CID 129045784
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
(1R,2R,3S,4R)-3-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 130765151

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone?
The IUPAC name of 1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone (CID 158176722) is 1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone is CC(=O)C1C2CCC(C2)C1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone?
The InChIKey is MOLJAYIGUQAEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-8(14)11-9-5-6-10(7-9)12(11)13(2,3)4/h9-12H,5-7H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone?
1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone has a molecular weight of 194.32 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone is sourced from PubChem (CID 158176722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).