[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate

C13H20O4 — CID 23092778

IUPAC[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
SMILESCC(=O)OC1CC/C=C(/C)CCC1OC(C)=O
InChIInChI=1S/C13H20O4/c1-9-5-4-6-12(16-10(2)14)13(8-7-9)17-11(3)15/h5,12-13H,4,6-8H2,1-3H3/b9-5-
InChIKeyCSSGVLIUGQPJNP-UITAMQMPSA-N
MW240.30 g/mol
LogP2.37
Rot. Bonds2

About [(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate

[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate (PubChem CID 23092778) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate.

Molecular Properties

Compound Name[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
PubChem CID23092778
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
SMILESCC(=O)OC1CC/C=C(/C)CCC1OC(C)=O
InChIInChI=1S/C13H20O4/c1-9-5-4-6-12(16-10(2)14)13(8-7-9)17-11(3)15/h5,12-13H,4,6-8H2,1-3H3/b9-5-
InChIKeyCSSGVLIUGQPJNP-UITAMQMPSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.37
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 [(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate?
The IUPAC name of [(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate (CID 23092778) is [(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate.
What is the SMILES notation for [(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate?
The canonical SMILES for [(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate is CC(=O)OC1CC/C=C(/C)CCC1OC(C)=O.
What is the InChIKey of [(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate?
The InChIKey is CSSGVLIUGQPJNP-UITAMQMPSA-N. The full InChI is InChI=1S/C13H20O4/c1-9-5-4-6-12(16-10(2)14)13(8-7-9)17-11(3)15/h5,12-13H,4,6-8H2,1-3H3/b9-5-.
What are the key properties of [(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate?
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate has a molecular weight of 240.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate is sourced from PubChem (CID 23092778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).