[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate

C12H20O3 — CID 162873975

IUPAC[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@H](C(C)C)C(=O)C1
InChIInChI=1S/C12H20O3/c1-8(2)10-5-6-12(4,7-11(10)14)15-9(3)13/h8,10H,5-7H2,1-4H3/t10-,12-/m1/s1
InChIKeyHSDAHIORJOTSNZ-ZYHUDNBSSA-N
MW212.29 g/mol
LogP2.33
Rot. Bonds2

About [(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate

[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate (PubChem CID 162873975) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
PubChem CID162873975
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@H](C(C)C)C(=O)C1
InChIInChI=1S/C12H20O3/c1-8(2)10-5-6-12(4,7-11(10)14)15-9(3)13/h8,10H,5-7H2,1-4H3/t10-,12-/m1/s1
InChIKeyHSDAHIORJOTSNZ-ZYHUDNBSSA-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

trans-(2S,5S)-5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one
CID 71587112
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate
CID 158287859
1-(1-methyl-4-propan-2-ylcyclohexyl)ethyl acetate
CID 101298084
(1-methylcyclobutyl) acetate
CID 13396130
[3-(2-hydroxyethoxy)-1-methyl-4-propan-2-ylcyclohexyl] acetate
CID 141464729
(2R)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 71426371
trans-(2S,5S)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 130909824
bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
CID 154133778
3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
CID 12972800
[(1R,2R,4aR,7R,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10735621
(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate
CID 67878024

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate?
The IUPAC name of [(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate (CID 162873975) is [(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate.
What is the SMILES notation for [(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate?
The canonical SMILES for [(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate is CC(=O)O[C@]1(C)CC[C@H](C(C)C)C(=O)C1.
What is the InChIKey of [(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate?
The InChIKey is HSDAHIORJOTSNZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)10-5-6-12(4,7-11(10)14)15-9(3)13/h8,10H,5-7H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of [(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate?
[(1R,4R)-1-methyl-3-oxo-4-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 [(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate is sourced from PubChem (CID 162873975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).