(1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate

C12H20O3 — CID 557663

IUPAC(1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate
SMILESCC(=O)OC1(C)CCC(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
InChIKeyHSDAHIORJOTSNZ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.33
Rot. Bonds2

About (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate

(1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate (PubChem CID 557663) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate.

Molecular Properties

Compound Name(1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate
PubChem CID557663
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate
SMILESCC(=O)OC1(C)CCC(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
InChIKeyHSDAHIORJOTSNZ-UHFFFAOYSA-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

2-Oxabicyclo[2.2.2]octan-5-one, 1,3,3-trimethyl-
CID 15351900
5-Hydroxy-2-isopropyl-5-methylcyclohexanone
CID 537586
[(1S,4S)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
CID 101644387
Ctk2G0495
CID 11321191
(3S,4S)-3-dodecanoyl-4,6,6-trimethyloxan-2-one
CID 118593685
2-Acetoxymenthone
CID 60203412
(1R,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one
CID 71351709
[(1S,4R)-4-methyl-2-oxo-1-propan-2-ylcyclohexyl] acetate
CID 102456018
[(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 162399253
[(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate
CID 164676829
9-Methyl-1-oxaspiro(5.5)undecan-2-one
CID 44150537
Bicyclo[2.2.2]octanone, 4-(acetyloxy)-
CID 538044

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate?
The IUPAC name of (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate (CID 557663) is (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate.
What is the SMILES notation for (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate?
The canonical SMILES for (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate is CC(=O)OC1(C)CCC(C(C)C)C(=O)C1.
What is the InChIKey of (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate?
The InChIKey is HSDAHIORJOTSNZ-UHFFFAOYSA-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.
What are the key properties of (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate?
(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 (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate is sourced from PubChem (CID 557663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).