[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate

C11H16O4 — CID 90182632

IUPAC[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate
SMILESCC(=O)C1CC/C=C\C(OC(=O)O)CC1
InChIInChI=1S/C11H16O4/c1-8(12)9-4-2-3-5-10(7-6-9)15-11(13)14/h3,5,9-10H,2,4,6-7H2,1H3,(H,13,14)/b5-3-
InChIKeyFOSMHJWJBKATRF-HYXAFXHYSA-N
MW212.25 g/mol
LogP2.38
Rot. Bonds2

About [(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate

[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate (PubChem CID 90182632) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is [(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate
PubChem CID90182632
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate
SMILESCC(=O)C1CC/C=C\C(OC(=O)O)CC1
InChIInChI=1S/C11H16O4/c1-8(12)9-4-2-3-5-10(7-6-9)15-11(13)14/h3,5,9-10H,2,4,6-7H2,1H3,(H,13,14)/b5-3-
InChIKeyFOSMHJWJBKATRF-HYXAFXHYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate?
The IUPAC name of [(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate (CID 90182632) is [(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate.
What is the SMILES notation for [(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate?
The canonical SMILES for [(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate is CC(=O)C1CC/C=C\C(OC(=O)O)CC1.
What is the InChIKey of [(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate?
The InChIKey is FOSMHJWJBKATRF-HYXAFXHYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)9-4-2-3-5-10(7-6-9)15-11(13)14/h3,5,9-10H,2,4,6-7H2,1H3,(H,13,14)/b5-3-.
What are the key properties of [(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate?
[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate has a molecular weight of 212.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate is sourced from PubChem (CID 90182632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).