[(E)-oct-3-en-2-yl] cyclopropanecarboxylate

C12H20O2 — CID 5353155

IUPAC[(E)-oct-3-en-2-yl] cyclopropanecarboxylate
SMILESCCCC/C=C/C(C)OC(=O)C1CC1
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-10(2)14-12(13)11-8-9-11/h6-7,10-11H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyWTBNOXVDMAKPIY-VOTSOKGWSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds6

About [(E)-oct-3-en-2-yl] cyclopropanecarboxylate

[(E)-oct-3-en-2-yl] cyclopropanecarboxylate (PubChem CID 5353155) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] cyclopropanecarboxylate
PubChem CID5353155
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(E)-oct-3-en-2-yl] cyclopropanecarboxylate
SMILESCCCC/C=C/C(C)OC(=O)C1CC1
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-10(2)14-12(13)11-8-9-11/h6-7,10-11H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyWTBNOXVDMAKPIY-VOTSOKGWSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] cyclopropanecarboxylate?
The IUPAC name of [(E)-oct-3-en-2-yl] cyclopropanecarboxylate (CID 5353155) is [(E)-oct-3-en-2-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] cyclopropanecarboxylate?
The canonical SMILES for [(E)-oct-3-en-2-yl] cyclopropanecarboxylate is CCCC/C=C/C(C)OC(=O)C1CC1.
What is the InChIKey of [(E)-oct-3-en-2-yl] cyclopropanecarboxylate?
The InChIKey is WTBNOXVDMAKPIY-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-5-6-7-10(2)14-12(13)11-8-9-11/h6-7,10-11H,3-5,8-9H2,1-2H3/b7-6+.
What are the key properties of [(E)-oct-3-en-2-yl] cyclopropanecarboxylate?
[(E)-oct-3-en-2-yl] cyclopropanecarboxylate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] cyclopropanecarboxylate is sourced from PubChem (CID 5353155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).