[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate

C12H20O3 — CID 71394316

IUPAC[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
SMILESCCCC[C@H]1CCC[C@H](OC(C)=O)C1=O
InChIInChI=1S/C12H20O3/c1-3-4-6-10-7-5-8-11(12(10)14)15-9(2)13/h10-11H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyZKGIJTKOEQNUOI-QWRGUYRKSA-N
MW212.29 g/mol
LogP2.48
Rot. Bonds4

About [(1S,3S)-3-butyl-2-oxocyclohexyl] acetate

[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate (PubChem CID 71394316) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(1S,3S)-3-butyl-2-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
PubChem CID71394316
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
SMILESCCCC[C@H]1CCC[C@H](OC(C)=O)C1=O
InChIInChI=1S/C12H20O3/c1-3-4-6-10-7-5-8-11(12(10)14)15-9(2)13/h10-11H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyZKGIJTKOEQNUOI-QWRGUYRKSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3S,8S,13R,14S,19S)-13-acetyloxy-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate
CID 10258912
trans-(2S,6S)-2,6-dipropylcyclohexan-1-one
CID 12712312
[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate
CID 10420794
7-butylcyclohept-2-en-1-one
CID 13297854
(2-oxocyclohexyl) acetate;2-(2-oxocyclohexyl)ethyl acetate
CID 175016133
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
CID 10658458
2-butylcyclopentan-1-one;methanamine
CID 174247706
2-O-cyclobutyl 1-O-tridecyl oxalate
CID 6420623
[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate
CID 18640217
5-(2-oxocyclopentyl)pentyl acetate
CID 13131530
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
2-butylcyclohexan-1-one;ethene
CID 174843360

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-butyl-2-oxocyclohexyl] acetate?
The IUPAC name of [(1S,3S)-3-butyl-2-oxocyclohexyl] acetate (CID 71394316) is [(1S,3S)-3-butyl-2-oxocyclohexyl] acetate.
What is the SMILES notation for [(1S,3S)-3-butyl-2-oxocyclohexyl] acetate?
The canonical SMILES for [(1S,3S)-3-butyl-2-oxocyclohexyl] acetate is CCCC[C@H]1CCC[C@H](OC(C)=O)C1=O.
What is the InChIKey of [(1S,3S)-3-butyl-2-oxocyclohexyl] acetate?
The InChIKey is ZKGIJTKOEQNUOI-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-6-10-7-5-8-11(12(10)14)15-9(2)13/h10-11H,3-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of [(1S,3S)-3-butyl-2-oxocyclohexyl] acetate?
[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-butyl-2-oxocyclohexyl] acetate is sourced from PubChem (CID 71394316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).