ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate

C14H24O4 — CID 58358703

IUPACethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@@H](CC(=O)OCC)C1
InChIInChI=1S/C14H24O4/c1-3-17-13(15)9-11-6-5-7-12(8-11)10-14(16)18-4-2/h11-12H,3-10H2,1-2H3/t11-,12+
InChIKeyKXRYGMLWOIMEKM-TXEJJXNPSA-N
MW256.34 g/mol
LogP2.70
Rot. Bonds6

About ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate

ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate (PubChem CID 58358703) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
PubChem CID58358703
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@@H](CC(=O)OCC)C1
InChIInChI=1S/C14H24O4/c1-3-17-13(15)9-11-6-5-7-12(8-11)10-14(16)18-4-2/h11-12H,3-10H2,1-2H3/t11-,12+
InChIKeyKXRYGMLWOIMEKM-TXEJJXNPSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate
CID 159851625
ethyl 2-[(1R,3R)-3-methoxycyclohexyl]acetate
CID 98041349
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 10828109
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
ethyl 2-(azocan-5-yl)acetate
CID 123423074
ethyl 2-[(3S)-piperidin-3-yl]acetate
CID 7016849
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-yl]acetate
CID 58938909
ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperidin-2-yl]acetate
CID 66591598
ethyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate (CID 58358703) is ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate is CCOC(=O)C[C@H]1CCC[C@@H](CC(=O)OCC)C1.
What is the InChIKey of ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate?
The InChIKey is KXRYGMLWOIMEKM-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-17-13(15)9-11-6-5-7-12(8-11)10-14(16)18-4-2/h11-12H,3-10H2,1-2H3/t11-,12+.
What are the key properties of ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate?
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate has a molecular weight of 256.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate is sourced from PubChem (CID 58358703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).