4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one

C15H28O — CID 102363621

IUPAC4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one
SMILESCC(=O)CC[C@H]1[C@@H](C(C)(C)C)CCC1(C)C
InChIInChI=1S/C15H28O/c1-11(16)7-8-13-12(14(2,3)4)9-10-15(13,5)6/h12-13H,7-10H2,1-6H3/t12-,13-/m0/s1
InChIKeyMCULEFPHEDMLFM-STQMWFEESA-N
MW224.39 g/mol
LogP4.45
Rot. Bonds3

About 4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one

4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one (PubChem CID 102363621) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one
PubChem CID102363621
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one
SMILESCC(=O)CC[C@H]1[C@@H](C(C)(C)C)CCC1(C)C
InChIInChI=1S/C15H28O/c1-11(16)7-8-13-12(14(2,3)4)9-10-15(13,5)6/h12-13H,7-10H2,1-6H3/t12-,13-/m0/s1
InChIKeyMCULEFPHEDMLFM-STQMWFEESA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one
CID 125492862
4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
CID 66790486
4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one
CID 57469444
4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride
CID 158432629
4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one
CID 125485341
3-tert-butyl-1,1,2-trimethylcyclopentane
CID 123786116
5-(2-hydroxypropan-2-yl)-2,2-dimethylcyclopentane-1-carboxamide
CID 15162720
3,3-dimethyl-2-[(Z)-3-methylhex-3-enyl]cyclopentan-1-ol;propane
CID 142946638
[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
CID 78292129
cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde
CID 12835794
4-(2,2-dichloro-3-hydroxycyclopropyl)butan-2-one
CID 130143793

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one?
The IUPAC name of 4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one (CID 102363621) is 4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one.
What is the SMILES notation for 4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one?
The canonical SMILES for 4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one is CC(=O)CC[C@H]1[C@@H](C(C)(C)C)CCC1(C)C.
What is the InChIKey of 4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one?
The InChIKey is MCULEFPHEDMLFM-STQMWFEESA-N. The full InChI is InChI=1S/C15H28O/c1-11(16)7-8-13-12(14(2,3)4)9-10-15(13,5)6/h12-13H,7-10H2,1-6H3/t12-,13-/m0/s1.
What are the key properties of 4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one?
4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one has a molecular weight of 224.39 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one is sourced from PubChem (CID 102363621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).