ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate

C15H23NO3 — CID 129409036

IUPACethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@H](CCC#N)/C1=C\OC
InChIInChI=1S/C15H23NO3/c1-3-19-15(17)10-13-7-4-6-12(8-5-9-16)14(13)11-18-2/h11-13H,3-8,10H2,1-2H3/b14-11+/t12-,13-/m1/s1
InChIKeyUHMNQWISVSSBTD-UQYIDHONSA-N
MW265.35 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate

ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate (PubChem CID 129409036) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate
PubChem CID129409036
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nameethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@H](CCC#N)/C1=C\OC
InChIInChI=1S/C15H23NO3/c1-3-19-15(17)10-13-7-4-6-12(8-5-9-16)14(13)11-18-2/h11-13H,3-8,10H2,1-2H3/b14-11+/t12-,13-/m1/s1
InChIKeyUHMNQWISVSSBTD-UQYIDHONSA-N
XLogP3.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate (CID 129409036) is ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate is CCOC(=O)C[C@H]1CCC[C@H](CCC#N)/C1=C\OC.
What is the InChIKey of ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate?
The InChIKey is UHMNQWISVSSBTD-UQYIDHONSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-19-15(17)10-13-7-4-6-12(8-5-9-16)14(13)11-18-2/h11-13H,3-8,10H2,1-2H3/b14-11+/t12-,13-/m1/s1.
What are the key properties of ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate?
ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate has a molecular weight of 265.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2E,3R)-3-(2-cyanoethyl)-2-(methoxymethylidene)cyclohexyl]acetate is sourced from PubChem (CID 129409036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).