methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate

C13H20O4 — CID 11557763

IUPACmethyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C[C@H]1C=CCC[C@]1(C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-4-17-11(14)9-10-7-5-6-8-13(10,2)12(15)16-3/h5,7,10H,4,6,8-9H2,1-3H3/t10-,13+/m1/s1
InChIKeyMUUWMTSTSRCTMP-MFKMUULPSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds4

About methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate

methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate (PubChem CID 11557763) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate
PubChem CID11557763
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C[C@H]1C=CCC[C@]1(C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-4-17-11(14)9-10-7-5-6-8-13(10,2)12(15)16-3/h5,7,10H,4,6,8-9H2,1-3H3/t10-,13+/m1/s1
InChIKeyMUUWMTSTSRCTMP-MFKMUULPSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate (CID 11557763) is methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)C[C@H]1C=CCC[C@]1(C)C(=O)OC.
What is the InChIKey of methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is MUUWMTSTSRCTMP-MFKMUULPSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-17-11(14)9-10-7-5-6-8-13(10,2)12(15)16-3/h5,7,10H,4,6,8-9H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate?
methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11557763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).