ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate

C13H24O3 — CID 54474466

IUPACethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
SMILESCCOC(=O)CC1CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C13H24O3/c1-6-15-11(14)7-10-8-12(2,3)16-13(4,5)9-10/h10H,6-9H2,1-5H3
InChIKeyXKOKOMPUFDVRMM-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds3

About ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate

ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate (PubChem CID 54474466) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
PubChem CID54474466
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
SMILESCCOC(=O)CC1CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C13H24O3/c1-6-15-11(14)7-10-8-12(2,3)16-13(4,5)9-10/h10H,6-9H2,1-5H3
InChIKeyXKOKOMPUFDVRMM-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-(2,2,6-trimethylpiperidin-4-yl)acetate
CID 121001595
ethyl 2-(7-oxospiro[3.5]nonan-2-yl)acetate
CID 142578322
ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-yl]acetate
CID 58938909
ethyl 2-(2,2,4-trimethylcyclopentyl)acetate
CID 54404876
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
ethyl 2-(4,4-dimethyloxan-2-yl)acetate
CID 10375536
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid
CID 166604463
ethyl 2-(8-methyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetate
CID 123369581
ethyl 2-(1-oxaspiro[4.5]decan-8-yl)acetate
CID 69067707

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate?
The IUPAC name of ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate (CID 54474466) is ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate?
The canonical SMILES for ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate is CCOC(=O)CC1CC(C)(C)OC(C)(C)C1.
What is the InChIKey of ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate?
The InChIKey is XKOKOMPUFDVRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-15-11(14)7-10-8-12(2,3)16-13(4,5)9-10/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate?
ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate has a molecular weight of 228.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate is sourced from PubChem (CID 54474466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).