(2-cyclohexyl-3-oxobutan-2-yl) acetate

C12H20O3 — CID 70573535

IUPAC(2-cyclohexyl-3-oxobutan-2-yl) acetate
SMILESCC(=O)OC(C)(C(C)=O)C1CCCCC1
InChIInChI=1S/C12H20O3/c1-9(13)12(3,15-10(2)14)11-7-5-4-6-8-11/h11H,4-8H2,1-3H3
InChIKeyQXMWLVGRUMIVJQ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.48
Rot. Bonds3

About (2-cyclohexyl-3-oxobutan-2-yl) acetate

(2-cyclohexyl-3-oxobutan-2-yl) acetate (PubChem CID 70573535) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2-cyclohexyl-3-oxobutan-2-yl) acetate.

Molecular Properties

Compound Name(2-cyclohexyl-3-oxobutan-2-yl) acetate
PubChem CID70573535
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2-cyclohexyl-3-oxobutan-2-yl) acetate
SMILESCC(=O)OC(C)(C(C)=O)C1CCCCC1
InChIInChI=1S/C12H20O3/c1-9(13)12(3,15-10(2)14)11-7-5-4-6-8-11/h11H,4-8H2,1-3H3
InChIKeyQXMWLVGRUMIVJQ-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-3-oxobutan-2-yl) acetate?
The IUPAC name of (2-cyclohexyl-3-oxobutan-2-yl) acetate (CID 70573535) is (2-cyclohexyl-3-oxobutan-2-yl) acetate.
What is the SMILES notation for (2-cyclohexyl-3-oxobutan-2-yl) acetate?
The canonical SMILES for (2-cyclohexyl-3-oxobutan-2-yl) acetate is CC(=O)OC(C)(C(C)=O)C1CCCCC1.
What is the InChIKey of (2-cyclohexyl-3-oxobutan-2-yl) acetate?
The InChIKey is QXMWLVGRUMIVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(13)12(3,15-10(2)14)11-7-5-4-6-8-11/h11H,4-8H2,1-3H3.
What are the key properties of (2-cyclohexyl-3-oxobutan-2-yl) acetate?
(2-cyclohexyl-3-oxobutan-2-yl) acetate has a molecular weight of 212.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-3-oxobutan-2-yl) acetate is sourced from PubChem (CID 70573535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).