methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate

C12H20O4 — CID 12530961

IUPACmethyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)CCCCC1
InChIInChI=1S/C12H20O4/c1-15-10(13)8-12(9-11(14)16-2)6-4-3-5-7-12/h3-9H2,1-2H3
InChIKeyNOKMZYNKIHUZBI-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds4

About methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate

methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate (PubChem CID 12530961) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate
PubChem CID12530961
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)CCCCC1
InChIInChI=1S/C12H20O4/c1-15-10(13)8-12(9-11(14)16-2)6-4-3-5-7-12/h3-9H2,1-2H3
InChIKeyNOKMZYNKIHUZBI-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate (CID 12530961) is methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate is COC(=O)CC1(CC(=O)OC)CCCCC1.
What is the InChIKey of methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate?
The InChIKey is NOKMZYNKIHUZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-15-10(13)8-12(9-11(14)16-2)6-4-3-5-7-12/h3-9H2,1-2H3.
What are the key properties of methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate?
methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate has a molecular weight of 228.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate is sourced from PubChem (CID 12530961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).