ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate

C16H24O4 — CID 167244113

IUPACethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1(C)[C@@H]1CC=C(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C16H24O4/c1-5-19-15(18)13-9-16(13,4)12-7-6-10(2)14(8-12)20-11(3)17/h6,12-14H,5,7-9H2,1-4H3/t12-,13?,14+,16?/m1/s1
InChIKeyAVIZHUPKPUIVDM-RXFTYZNJSA-N
MW280.36 g/mol
LogP2.86
Rot. Bonds4

About ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate

ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate (PubChem CID 167244113) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate
PubChem CID167244113
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1(C)[C@@H]1CC=C(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C16H24O4/c1-5-19-15(18)13-9-16(13,4)12-7-6-10(2)14(8-12)20-11(3)17/h6,12-14H,5,7-9H2,1-4H3/t12-,13?,14+,16?/m1/s1
InChIKeyAVIZHUPKPUIVDM-RXFTYZNJSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Xantofyl Palmitate
CID 5281240
Adaptinol
CID 6373854
Carvyl palmitate
CID 73425517
Cyclethrin
CID 7325
[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate
CID 156012411
Laevinone A
CID 5326391
Cespitularin K
CID 16083137
9-Deoxyxeniloide-E
CID 21603533
Cespihypotin R
CID 25178793
Kanshone F
CID 636591
Cespitulactone A Monoacetate
CID 44410615
Acetoxycrenulide
CID 44584501

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate (CID 167244113) is ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate is CCOC(=O)C1CC1(C)[C@@H]1CC=C(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate?
The InChIKey is AVIZHUPKPUIVDM-RXFTYZNJSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-19-15(18)13-9-16(13,4)12-7-6-10(2)14(8-12)20-11(3)17/h6,12-14H,5,7-9H2,1-4H3/t12-,13?,14+,16?/m1/s1.
What are the key properties of ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate?
ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 167244113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).