trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one

C16H22O — CID 14468495

IUPACtrans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one
SMILESCC(c1ccccc1)C1C(=O)C[C@H](C)C[C@H]1C
InChIInChI=1S/C16H22O/c1-11-9-12(2)16(15(17)10-11)13(3)14-7-5-4-6-8-14/h4-8,11-13,16H,9-10H2,1-3H3/t11-,12-,13?,16?/m1/s1
InChIKeyYRDIXOWOQXDBRR-LFOFOYIVSA-N
MW230.35 g/mol
LogP4.04
Rot. Bonds2

About trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one

trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one (PubChem CID 14468495) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one
PubChem CID14468495
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Nametrans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one
SMILESCC(c1ccccc1)C1C(=O)C[C@H](C)C[C@H]1C
InChIInChI=1S/C16H22O/c1-11-9-12(2)16(15(17)10-11)13(3)14-7-5-4-6-8-14/h4-8,11-13,16H,9-10H2,1-3H3/t11-,12-,13?,16?/m1/s1
InChIKeyYRDIXOWOQXDBRR-LFOFOYIVSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dimethyl-4-(1-phenylethyl)pyrrolidine-2,5-dione
CID 59687464
4-(1-phenylethyl)cyclopentane-1,3-dione
CID 58697779
(5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one
CID 10243850
3-benzhydryl-2-methylcyclobutan-1-one
CID 13283418
5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione
CID 67881948
2,6-diphenyl-3-propan-2-ylpiperidin-4-one;hydrochloride
CID 71325990
3-methyl-4-(1-phenylethyl)piperidine-2,6-dione
CID 79317878
(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507
acetic acid;5-methyl-2-(1-phenylethyl)cyclohexan-1-ol
CID 175136847
(3R)-1-methyl-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 98079235
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
(4S)-4-methyl-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 11830202

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one (CID 14468495) is trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one is CC(c1ccccc1)C1C(=O)C[C@H](C)C[C@H]1C.
What is the InChIKey of trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one?
The InChIKey is YRDIXOWOQXDBRR-LFOFOYIVSA-N. The full InChI is InChI=1S/C16H22O/c1-11-9-12(2)16(15(17)10-11)13(3)14-7-5-4-6-8-14/h4-8,11-13,16H,9-10H2,1-3H3/t11-,12-,13?,16?/m1/s1.
What are the key properties of trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one?
trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one has a molecular weight of 230.35 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one is sourced from PubChem (CID 14468495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).