(2-acetyloxy-2-cyanocyclohexyl) acetate

C11H15NO4 — CID 54492124

IUPAC(2-acetyloxy-2-cyanocyclohexyl) acetate
SMILESCC(=O)OC1CCCCC1(C#N)OC(C)=O
InChIInChI=1S/C11H15NO4/c1-8(13)15-10-5-3-4-6-11(10,7-12)16-9(2)14/h10H,3-6H2,1-2H3
InChIKeyXWLVRNFNOMJDGM-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.32
Rot. Bonds2

About (2-acetyloxy-2-cyanocyclohexyl) acetate

(2-acetyloxy-2-cyanocyclohexyl) acetate (PubChem CID 54492124) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (2-acetyloxy-2-cyanocyclohexyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-2-cyanocyclohexyl) acetate
PubChem CID54492124
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(2-acetyloxy-2-cyanocyclohexyl) acetate
SMILESCC(=O)OC1CCCCC1(C#N)OC(C)=O
InChIInChI=1S/C11H15NO4/c1-8(13)15-10-5-3-4-6-11(10,7-12)16-9(2)14/h10H,3-6H2,1-2H3
InChIKeyXWLVRNFNOMJDGM-UHFFFAOYSA-N
XLogP1.32
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,2-dimethyloxan-3-yl) acetate
CID 155712609
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate
CID 134893695
trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate
CID 167134264
[(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate
CID 102265725
(3-cyclopentyl-2,2-dimethylcyclopentyl) acetate
CID 11521441
(1-cyclohexylcyclopentyl) acetate
CID 12039389
[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
7-oxabicyclo[4.1.0]heptan-1-yl acetate
CID 539060
1-hydroxy-2-methoxycyclohexane-1-carbonitrile
CID 86013365
(6-acetyloxycyclodecyl) acetate
CID 539578

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-2-cyanocyclohexyl) acetate?
The IUPAC name of (2-acetyloxy-2-cyanocyclohexyl) acetate (CID 54492124) is (2-acetyloxy-2-cyanocyclohexyl) acetate.
What is the SMILES notation for (2-acetyloxy-2-cyanocyclohexyl) acetate?
The canonical SMILES for (2-acetyloxy-2-cyanocyclohexyl) acetate is CC(=O)OC1CCCCC1(C#N)OC(C)=O.
What is the InChIKey of (2-acetyloxy-2-cyanocyclohexyl) acetate?
The InChIKey is XWLVRNFNOMJDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-8(13)15-10-5-3-4-6-11(10,7-12)16-9(2)14/h10H,3-6H2,1-2H3.
What are the key properties of (2-acetyloxy-2-cyanocyclohexyl) acetate?
(2-acetyloxy-2-cyanocyclohexyl) acetate has a molecular weight of 225.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-2-cyanocyclohexyl) acetate is sourced from PubChem (CID 54492124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).