[(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate

C12H18O3 — CID 155421415

IUPAC[(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate
SMILESCC(=O)OC1/C=C\CCC(CC=O)CC1
InChIInChI=1S/C12H18O3/c1-10(14)15-12-5-3-2-4-11(6-7-12)8-9-13/h3,5,9,11-12H,2,4,6-8H2,1H3/b5-3-
InChIKeyVMNNFAVHFZOPTG-HYXAFXHYSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds3

About [(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate

[(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate (PubChem CID 155421415) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate
PubChem CID155421415
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate
SMILESCC(=O)OC1/C=C\CCC(CC=O)CC1
InChIInChI=1S/C12H18O3/c1-10(14)15-12-5-3-2-4-11(6-7-12)8-9-13/h3,5,9,11-12H,2,4,6-8H2,1H3/b5-3-
InChIKeyVMNNFAVHFZOPTG-HYXAFXHYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohex-2-en-1-yl acetate;methane
CID 159882311
[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate
CID 90182632
methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate
CID 174263280
[(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate
CID 102038901
ethane;(4-methylcyclohex-2-en-1-yl) acetate
CID 142062664
2-[4-(ethylaminomethyl)cyclohexyl]acetaldehyde
CID 87141647
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434
[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622
N-[4-(2-oxoethyl)cyclohexyl]acetamide
CID 59464618
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(2E)-6-hydroxycyclooct-2-en-1-yl] formate
CID 155745296

Frequently Asked Questions

What is the IUPAC name of [(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate?
The IUPAC name of [(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate (CID 155421415) is [(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate.
What is the SMILES notation for [(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate?
The canonical SMILES for [(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate is CC(=O)OC1/C=C\CCC(CC=O)CC1.
What is the InChIKey of [(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate?
The InChIKey is VMNNFAVHFZOPTG-HYXAFXHYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(14)15-12-5-3-2-4-11(6-7-12)8-9-13/h3,5,9,11-12H,2,4,6-8H2,1H3/b5-3-.
What are the key properties of [(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate?
[(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate is sourced from PubChem (CID 155421415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).