ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate

C14H22O4 — CID 11097129

IUPACethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)C[C@H]1CC=CC[C@@H]1CC(=O)OCC
InChIInChI=1S/C14H22O4/c1-3-17-13(15)9-11-7-5-6-8-12(11)10-14(16)18-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyWXMXJXMBJQYEHN-VXGBXAGGSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds6

About ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate

ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate (PubChem CID 11097129) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
PubChem CID11097129
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)C[C@H]1CC=CC[C@@H]1CC(=O)OCC
InChIInChI=1S/C14H22O4/c1-3-17-13(15)9-11-7-5-6-8-12(11)10-14(16)18-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyWXMXJXMBJQYEHN-VXGBXAGGSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate with MolForge

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Related Compounds

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ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate
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ethyl 2-[2-(3,5-difluoro-4-methylphenyl)cyclopropyl]acetate
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ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
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CID 10655027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate (CID 11097129) is ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate is CCOC(=O)C[C@H]1CC=CC[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate?
The InChIKey is WXMXJXMBJQYEHN-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-17-13(15)9-11-7-5-6-8-12(11)10-14(16)18-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate?
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 11097129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).