[(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate

C12H18O4 — CID 90184265

IUPAC[(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate
SMILESCOC(=O)OC1/C=C\CC(C(C)=O)CCC1
InChIInChI=1S/C12H18O4/c1-9(13)10-5-3-7-11(8-4-6-10)16-12(14)15-2/h3,7,10-11H,4-6,8H2,1-2H3/b7-3-
InChIKeyPYVYJACRHMVZIU-CLTKARDFSA-N
MW226.27 g/mol
LogP2.47
Rot. Bonds2

About [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate

[(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate (PubChem CID 90184265) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate.

Molecular Properties

Compound Name[(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate
PubChem CID90184265
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate
SMILESCOC(=O)OC1/C=C\CC(C(C)=O)CCC1
InChIInChI=1S/C12H18O4/c1-9(13)10-5-3-7-11(8-4-6-10)16-12(14)15-2/h3,7,10-11H,4-6,8H2,1-2H3/b7-3-
InChIKeyPYVYJACRHMVZIU-CLTKARDFSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate?
The IUPAC name of [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate (CID 90184265) is [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate.
What is the SMILES notation for [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate?
The canonical SMILES for [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate is COC(=O)OC1/C=C\CC(C(C)=O)CCC1.
What is the InChIKey of [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate?
The InChIKey is PYVYJACRHMVZIU-CLTKARDFSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)10-5-3-7-11(8-4-6-10)16-12(14)15-2/h3,7,10-11H,4-6,8H2,1-2H3/b7-3-.
What are the key properties of [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate?
[(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate has a molecular weight of 226.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-5-acetylcyclooct-2-en-1-yl] methyl carbonate is sourced from PubChem (CID 90184265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).