[(E)-oct-2-enyl] butanoate

C12H22O2 — CID 5362591

IUPAC[(E)-oct-2-enyl] butanoate
SMILESCCCCC/C=C/COC(=O)CCC
InChIInChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+
InChIKeyGPINUUWEKPNDBB-CMDGGOBGSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds8

About [(E)-oct-2-enyl] butanoate

[(E)-oct-2-enyl] butanoate (PubChem CID 5362591) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(E)-oct-2-enyl] butanoate.

Molecular Properties

Compound Name[(E)-oct-2-enyl] butanoate
PubChem CID5362591
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(E)-oct-2-enyl] butanoate
SMILESCCCCC/C=C/COC(=O)CCC
InChIInChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+
InChIKeyGPINUUWEKPNDBB-CMDGGOBGSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
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-2-enyl] butanoate?
The IUPAC name of [(E)-oct-2-enyl] butanoate (CID 5362591) is [(E)-oct-2-enyl] butanoate.
What is the SMILES notation for [(E)-oct-2-enyl] butanoate?
The canonical SMILES for [(E)-oct-2-enyl] butanoate is CCCCC/C=C/COC(=O)CCC.
What is the InChIKey of [(E)-oct-2-enyl] butanoate?
The InChIKey is GPINUUWEKPNDBB-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+.
What are the key properties of [(E)-oct-2-enyl] butanoate?
[(E)-oct-2-enyl] butanoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-2-enyl] butanoate is sourced from PubChem (CID 5362591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).