3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one

C13H22O — CID 20658904

IUPAC3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one
SMILESCC(=O)C(C)C1CC2CC2(C)C1(C)C
InChIInChI=1S/C13H22O/c1-8(9(2)14)11-6-10-7-13(10,5)12(11,3)4/h8,10-11H,6-7H2,1-5H3
InChIKeyORYBCFMWAJYKOH-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.28
Rot. Bonds2

About 3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one

3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one (PubChem CID 20658904) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one.

Molecular Properties

Compound Name3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one
PubChem CID20658904
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one
SMILESCC(=O)C(C)C1CC2CC2(C)C1(C)C
InChIInChI=1S/C13H22O/c1-8(9(2)14)11-6-10-7-13(10,5)12(11,3)4/h8,10-11H,6-7H2,1-5H3
InChIKeyORYBCFMWAJYKOH-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

1-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)ethanol
CID 67403517
1-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)ethanone
CID 70191080
2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 175145276
dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate
CID 164818449
2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal
CID 130035325
3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one
CID 70480797
(2S)-2-amino-2-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 124853781
2-chloro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 22159025
2,2,3,3-tetramethylbicyclo[2.1.1]hexane
CID 123143747
2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 118693007
2-methyl-5-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)bicyclo[3.1.1]heptan-2-ol
CID 90206709
[1-ethyl-2-[(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)methyl]cyclopropyl]methanol
CID 22096565

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one?
The IUPAC name of 3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one (CID 20658904) is 3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one.
What is the SMILES notation for 3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one?
The canonical SMILES for 3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one is CC(=O)C(C)C1CC2CC2(C)C1(C)C.
What is the InChIKey of 3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one?
The InChIKey is ORYBCFMWAJYKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-8(9(2)14)11-6-10-7-13(10,5)12(11,3)4/h8,10-11H,6-7H2,1-5H3.
What are the key properties of 3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one?
3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one is sourced from PubChem (CID 20658904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).