[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate

C12H18O4 — CID 10867992

IUPAC[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CC/C=C\CC[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O4/c1-9(13)15-11-7-5-3-4-6-8-12(11)16-10(2)14/h3-4,11-12H,5-8H2,1-2H3/b4-3-/t11-,12-/m0/s1
InChIKeyKCTNKFPZQIQAPR-WGPFEIJOSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds2

About [(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate

[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate (PubChem CID 10867992) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
PubChem CID10867992
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CC/C=C\CC[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O4/c1-9(13)15-11-7-5-3-4-6-8-12(11)16-10(2)14/h3-4,11-12H,5-8H2,1-2H3/b4-3-/t11-,12-/m0/s1
InChIKeyKCTNKFPZQIQAPR-WGPFEIJOSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
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 [(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate?
The IUPAC name of [(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate (CID 10867992) is [(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate.
What is the SMILES notation for [(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate?
The canonical SMILES for [(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate is CC(=O)O[C@H]1CC/C=C\CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate?
The InChIKey is KCTNKFPZQIQAPR-WGPFEIJOSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)15-11-7-5-3-4-6-8-12(11)16-10(2)14/h3-4,11-12H,5-8H2,1-2H3/b4-3-/t11-,12-/m0/s1.
What are the key properties of [(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate?
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate is sourced from PubChem (CID 10867992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).