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

C16H28O2 — CID 5353029

IUPAC[(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate
SMILESCCCC/C=C/C(C)OC(=O)CCC1CCCC1
InChIInChI=1S/C16H28O2/c1-3-4-5-6-9-14(2)18-16(17)13-12-15-10-7-8-11-15/h6,9,14-15H,3-5,7-8,10-13H2,1-2H3/b9-6+
InChIKeyRVRMKAKPHWJDJO-RMKNXTFCSA-N
MW252.40 g/mol
LogP4.63
Rot. Bonds8

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

[(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate (PubChem CID 5353029) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate
PubChem CID5353029
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate
SMILESCCCC/C=C/C(C)OC(=O)CCC1CCCC1
InChIInChI=1S/C16H28O2/c1-3-4-5-6-9-14(2)18-16(17)13-12-15-10-7-8-11-15/h6,9,14-15H,3-5,7-8,10-13H2,1-2H3/b9-6+
InChIKeyRVRMKAKPHWJDJO-RMKNXTFCSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.63
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] 3-cyclopentylpropanoate?
The IUPAC name of [(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate (CID 5353029) is [(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate is CCCC/C=C/C(C)OC(=O)CCC1CCCC1.
What is the InChIKey of [(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate?
The InChIKey is RVRMKAKPHWJDJO-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-4-5-6-9-14(2)18-16(17)13-12-15-10-7-8-11-15/h6,9,14-15H,3-5,7-8,10-13H2,1-2H3/b9-6+.
What are the key properties of [(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate?
[(E)-oct-3-en-2-yl] 3-cyclopentylpropanoate has a molecular weight of 252.40 g/mol, XLogP of 4.63, 8 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] 3-cyclopentylpropanoate is sourced from PubChem (CID 5353029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).