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

C14H26O2 — CID 15546067

IUPAC[(E)-oct-2-enyl] hexanoate
SMILESCCCCC/C=C/COC(=O)CCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h9,11H,3-8,10,12-13H2,1-2H3/b11-9+
InChIKeyKKXAKIPTZJTCKT-PKNBQFBNSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds10

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

[(E)-oct-2-enyl] hexanoate (PubChem CID 15546067) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is [(E)-oct-2-enyl] hexanoate.

Molecular Properties

Compound Name[(E)-oct-2-enyl] hexanoate
PubChem CID15546067
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name[(E)-oct-2-enyl] hexanoate
SMILESCCCCC/C=C/COC(=O)CCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h9,11H,3-8,10,12-13H2,1-2H3/b11-9+
InChIKeyKKXAKIPTZJTCKT-PKNBQFBNSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.25
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] hexanoate?
The IUPAC name of [(E)-oct-2-enyl] hexanoate (CID 15546067) is [(E)-oct-2-enyl] hexanoate.
What is the SMILES notation for [(E)-oct-2-enyl] hexanoate?
The canonical SMILES for [(E)-oct-2-enyl] hexanoate is CCCCC/C=C/COC(=O)CCCCC.
What is the InChIKey of [(E)-oct-2-enyl] hexanoate?
The InChIKey is KKXAKIPTZJTCKT-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h9,11H,3-8,10,12-13H2,1-2H3/b11-9+.
What are the key properties of [(E)-oct-2-enyl] hexanoate?
[(E)-oct-2-enyl] hexanoate has a molecular weight of 226.36 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-2-enyl] hexanoate is sourced from PubChem (CID 15546067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).