[(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate

C12H20O3 — CID 102456018

IUPAC[(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C(C)C)CC[C@@H](C)CC1=O
InChIInChI=1S/C12H20O3/c1-8(2)12(15-10(4)13)6-5-9(3)7-11(12)14/h8-9H,5-7H2,1-4H3/t9-,12+/m1/s1
InChIKeyUWRKKNWDQDQGHK-SKDRFNHKSA-N
MW212.29 g/mol
LogP2.33
Rot. Bonds2

About [(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate

[(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate (PubChem CID 102456018) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate
PubChem CID102456018
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C(C)C)CC[C@@H](C)CC1=O
InChIInChI=1S/C12H20O3/c1-8(2)12(15-10(4)13)6-5-9(3)7-11(12)14/h8-9H,5-7H2,1-4H3/t9-,12+/m1/s1
InChIKeyUWRKKNWDQDQGHK-SKDRFNHKSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-acetoxycyclohexyl ketone
CID 62017
Ethylcyclohexyl(oxo)acetate
CID 11041407
1-Acetoxy-p-menthane-3-one
CID 557663
[(1S,4S)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
CID 101644387
Ethyl 3-cyclohexyl-2-oxopropanoate
CID 316609
Ethanone, 2-(acetyloxy)-1-cyclohexyl-
CID 4318486
Methyl 5-cyclohexyl-2-oxopentanoate
CID 18370338
Tert-butyl 2-cyclohexyl-2-oxoacetate
CID 101426523
(5r,8s)-(-)-4,4,8-Trimethyl-1-oxaspiro[4.5]decan-2,6-dione
CID 11287279
(5r,8r)-(-)-4,4,8-Trimethyl-1-oxaspiro[4.5]decane-2,6-dione
CID 11287280
(5s,8s)-(+)-4,4,8-Trimethyl-1-oxaspiro[4.5]decane-2,6-dione
CID 11458488
(5s,8r)-(+)-4,4,8-Trimethyl-1-oxaspiro[4.5]decane-2,6-dione
CID 11789053

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate?
The IUPAC name of [(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate (CID 102456018) is [(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate.
What is the SMILES notation for [(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate?
The canonical SMILES for [(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate is CC(=O)O[C@]1(C(C)C)CC[C@@H](C)CC1=O.
What is the InChIKey of [(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate?
The InChIKey is UWRKKNWDQDQGHK-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)12(15-10(4)13)6-5-9(3)7-11(12)14/h8-9H,5-7H2,1-4H3/t9-,12+/m1/s1.
What are the key properties of [(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate?
[(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate is sourced from PubChem (CID 102456018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).