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

C10H14O4 — CID 90182955

IUPACmethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate
SMILESCOC(=O)OC1/C=C\CC(=O)CCC1
InChIInChI=1S/C10H14O4/c1-13-10(12)14-9-6-2-4-8(11)5-3-7-9/h2,6,9H,3-5,7H2,1H3/b6-2-
InChIKeyOVSWOZHGJKBLAP-KXFIGUGUSA-N
MW198.22 g/mol
LogP1.84
Rot. Bonds1

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

methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate (PubChem CID 90182955) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate.

Molecular Properties

Compound Namemethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate
PubChem CID90182955
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate
SMILESCOC(=O)OC1/C=C\CC(=O)CCC1
InChIInChI=1S/C10H14O4/c1-13-10(12)14-9-6-2-4-8(11)5-3-7-9/h2,6,9H,3-5,7H2,1H3/b6-2-
InChIKeyOVSWOZHGJKBLAP-KXFIGUGUSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl [(2E)-5-oxocyclooct-2-en-1-yl] 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 methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate?
The IUPAC name of methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate (CID 90182955) is methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate.
What is the SMILES notation for methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate?
The canonical SMILES for methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate is COC(=O)OC1/C=C\CC(=O)CCC1.
What is the InChIKey of methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate?
The InChIKey is OVSWOZHGJKBLAP-KXFIGUGUSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-10(12)14-9-6-2-4-8(11)5-3-7-9/h2,6,9H,3-5,7H2,1H3/b6-2-.
What are the key properties of methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate?
methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate has a molecular weight of 198.22 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate is sourced from PubChem (CID 90182955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).