[(E)-oct-2-en-2-yl] acetate

C10H18O2 — CID 87754322

IUPAC[(E)-oct-2-en-2-yl] acetate
SMILESCCCCC/C=C(\C)OC(C)=O
InChIInChI=1S/C10H18O2/c1-4-5-6-7-8-9(2)12-10(3)11/h8H,4-7H2,1-3H3/b9-8+
InChIKeyMHPJMRRHDSSIFQ-CMDGGOBGSA-N
MW170.25 g/mol
LogP3.03
Rot. Bonds5

About [(E)-oct-2-en-2-yl] acetate

[(E)-oct-2-en-2-yl] acetate (PubChem CID 87754322) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(E)-oct-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-oct-2-en-2-yl] acetate
PubChem CID87754322
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name[(E)-oct-2-en-2-yl] acetate
SMILESCCCCC/C=C(\C)OC(C)=O
InChIInChI=1S/C10H18O2/c1-4-5-6-7-8-9(2)12-10(3)11/h8H,4-7H2,1-3H3/b9-8+
InChIKeyMHPJMRRHDSSIFQ-CMDGGOBGSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-oct-2-en-2-yl] acetate?
The IUPAC name of [(E)-oct-2-en-2-yl] acetate (CID 87754322) is [(E)-oct-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-oct-2-en-2-yl] acetate?
The canonical SMILES for [(E)-oct-2-en-2-yl] acetate is CCCCC/C=C(\C)OC(C)=O.
What is the InChIKey of [(E)-oct-2-en-2-yl] acetate?
The InChIKey is MHPJMRRHDSSIFQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-6-7-8-9(2)12-10(3)11/h8H,4-7H2,1-3H3/b9-8+.
What are the key properties of [(E)-oct-2-en-2-yl] acetate?
[(E)-oct-2-en-2-yl] acetate has a molecular weight of 170.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-2-en-2-yl] acetate is sourced from PubChem (CID 87754322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).