cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one

C16H22O — CID 10889734

IUPACcis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one
SMILESCCCC[C@@H]1[C@@H](c2ccccc2)C(=O)C1(C)C
InChIInChI=1S/C16H22O/c1-4-5-11-13-14(15(17)16(13,2)3)12-9-7-6-8-10-12/h6-10,13-14H,4-5,11H2,1-3H3/t13-,14-/m1/s1
InChIKeyGSVGSRDKFXGPQH-ZIAGYGMSSA-N
MW230.35 g/mol
LogP4.19
Rot. Bonds4

About cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one

cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one (PubChem CID 10889734) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one
PubChem CID10889734
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Namecis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one
SMILESCCCC[C@@H]1[C@@H](c2ccccc2)C(=O)C1(C)C
InChIInChI=1S/C16H22O/c1-4-5-11-13-14(15(17)16(13,2)3)12-9-7-6-8-10-12/h6-10,13-14H,4-5,11H2,1-3H3/t13-,14-/m1/s1
InChIKeyGSVGSRDKFXGPQH-ZIAGYGMSSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,4S)-4-butyl-3-phenyloxolan-2-one
CID 12063781
trans-(3R,4R)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenylcyclobutan-1-one
CID 70131185
(3S,4R)-4-pentyl-3-phenyloxolan-2-one
CID 102094914
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
(2,2-dichloro-3-hexylcyclopropyl)benzene
CID 524146
3-butyl-1-(hydroxymethyl)-4-phenylazetidin-2-one
CID 11776163
4-butyl-3-methylidene-5-phenyloxolan-2-one
CID 15646352
(3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
CID 134951603
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
butyl(phenyl)iodanium
CID 87304112
1,4-diphenyl-3,3-dipropylazetidin-2-one
CID 70304268
[(1R,3R)-2-butyl-3-phenylcyclopropyl]methanol
CID 102330777

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one?
The IUPAC name of cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one (CID 10889734) is cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one.
What is the SMILES notation for cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one?
The canonical SMILES for cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one is CCCC[C@@H]1[C@@H](c2ccccc2)C(=O)C1(C)C.
What is the InChIKey of cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one?
The InChIKey is GSVGSRDKFXGPQH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22O/c1-4-5-11-13-14(15(17)16(13,2)3)12-9-7-6-8-10-12/h6-10,13-14H,4-5,11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one?
cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one has a molecular weight of 230.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one is sourced from PubChem (CID 10889734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).