ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate

C15H22O5 — CID 10660541

IUPACethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CCC=O
InChIInChI=1S/C15H22O5/c1-3-19-14(18)15(11-20-12(2)17)9-5-4-7-13(15)8-6-10-16/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3/t13-,15+/m1/s1
InChIKeyGVZHQPUKJJWEBG-HIFRSBDPSA-N
MW282.34 g/mol
LogP2.04
Rot. Bonds7

About ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate

ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate (PubChem CID 10660541) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate
PubChem CID10660541
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CCC=O
InChIInChI=1S/C15H22O5/c1-3-19-14(18)15(11-20-12(2)17)9-5-4-7-13(15)8-6-10-16/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3/t13-,15+/m1/s1
InChIKeyGVZHQPUKJJWEBG-HIFRSBDPSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl (1-methylbutyl)allylmalonate
CID 95451
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl (2R)-2-pentanyl(2-propen-1-yl)propanedioate
CID 21818162
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid
CID 10637797
3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid
CID 10729753
diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate
CID 134951192
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate
CID 25105602
rel-(6S,7S)-ethyl 7-methylspiro[4.5]dec-9-ene-6-carboxylate
CID 68769890
ethyl (9R,10S)-9-methylspiro[4.5]dec-7-ene-10-carboxylate
CID 68773957
ethyl (9R,10R)-9-methylspiro[4.5]dec-7-ene-10-carboxylate
CID 68774738

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate (CID 10660541) is ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CCC=O.
What is the InChIKey of ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is GVZHQPUKJJWEBG-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H22O5/c1-3-19-14(18)15(11-20-12(2)17)9-5-4-7-13(15)8-6-10-16/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate?
ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10660541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).