(4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one

C13H24O — CID 171562770

IUPAC(4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one
SMILESCCCC[C@]1(C)CCC(=O)C(C)C1C
InChIInChI=1S/C13H24O/c1-5-6-8-13(4)9-7-12(14)10(2)11(13)3/h10-11H,5-9H2,1-4H3/t10?,11?,13-/m1/s1
InChIKeyIUTSPEMEKZDXPG-GCZXYKMCSA-N
MW196.33 g/mol
LogP3.82
Rot. Bonds3

About (4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one

(4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one (PubChem CID 171562770) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name(4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one
PubChem CID171562770
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one
SMILESCCCC[C@]1(C)CCC(=O)C(C)C1C
InChIInChI=1S/C13H24O/c1-5-6-8-13(4)9-7-12(14)10(2)11(13)3/h10-11H,5-9H2,1-4H3/t10?,11?,13-/m1/s1
InChIKeyIUTSPEMEKZDXPG-GCZXYKMCSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(2S,3R)-3-butyl-2-methylcyclopentan-1-one
CID 124509063
CID 123789898
CID 123789898
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
2,3-dimethyl-2-octylcyclohexan-1-one
CID 66609524
(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 156623899
(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 67633547
3-(2-ethylhexyl)-2-methylcyclopentan-1-one
CID 64908527
cis-(2S,3R)-2-methyl-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 11435734
1,2,3-trimethyl-1-propylcyclopentane
CID 91062709
2,3,3-trimethylcyclopentan-1-one
CID 12842713
(1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
CID 101035014
2-decyl-4-methylcyclohexan-1-one
CID 55185770

Frequently Asked Questions

What is the IUPAC name of (4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one?
The IUPAC name of (4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one (CID 171562770) is (4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one.
What is the SMILES notation for (4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one?
The canonical SMILES for (4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one is CCCC[C@]1(C)CCC(=O)C(C)C1C.
What is the InChIKey of (4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one?
The InChIKey is IUTSPEMEKZDXPG-GCZXYKMCSA-N. The full InChI is InChI=1S/C13H24O/c1-5-6-8-13(4)9-7-12(14)10(2)11(13)3/h10-11H,5-9H2,1-4H3/t10?,11?,13-/m1/s1.
What are the key properties of (4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one?
(4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one has a molecular weight of 196.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one is sourced from PubChem (CID 171562770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).