trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one

C14H22O3 — CID 10900691

IUPACtrans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@@]1(C)CCC[C@](C)(CC(C)=O)C1=O
InChIInChI=1S/C14H22O3/c1-10(15)8-13(3)6-5-7-14(4,12(13)17)9-11(2)16/h5-9H2,1-4H3/t13-,14-/m1/s1
InChIKeyCWBXNCQUXFHHCH-ZIAGYGMSSA-N
MW238.33 g/mol
LogP2.71
Rot. Bonds4

About trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one

trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one (PubChem CID 10900691) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one
PubChem CID10900691
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nametrans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@@]1(C)CCC[C@](C)(CC(C)=O)C1=O
InChIInChI=1S/C14H22O3/c1-10(15)8-13(3)6-5-7-14(4,12(13)17)9-11(2)16/h5-9H2,1-4H3/t13-,14-/m1/s1
InChIKeyCWBXNCQUXFHHCH-ZIAGYGMSSA-N
XLogP2.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione
CID 15433055
(1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one
CID 10631224
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161
1-[1-(dimethylamino)cyclohexyl]propan-2-one
CID 58143295
(2R)-2-ethyl-2-(2-oxopropyl)cyclohexan-1-one
CID 10442347
trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde
CID 130753828
1-[1-(4-chlorophenyl)cyclobutyl]propan-2-one
CID 13083375
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
CID 86198190
1-[(1R)-1,2,2-trimethylcyclopentyl]ethanone
CID 45086010
1-(2-oxopropyl)cyclohexane-1-carboxamide
CID 20653176
ethane;2-[1-(2-oxopropyl)cyclopentyl]acetic acid
CID 143530710
1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid
CID 91505237

Frequently Asked Questions

What is the IUPAC name of trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one (CID 10900691) is trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one is CC(=O)C[C@@]1(C)CCC[C@](C)(CC(C)=O)C1=O.
What is the InChIKey of trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one?
The InChIKey is CWBXNCQUXFHHCH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(15)8-13(3)6-5-7-14(4,12(13)17)9-11(2)16/h5-9H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one?
trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 10900691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).