[(E)-hex-2-enyl] heptanoate

C13H24O2 — CID 91749802

IUPAC[(E)-hex-2-enyl] heptanoate
SMILESCCC/C=C/COC(=O)CCCCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h8,10H,3-7,9,11-12H2,1-2H3/b10-8+
InChIKeyQZZLOJKCWGHIFS-CSKARUKUSA-N
MW212.33 g/mol
LogP3.86
Rot. Bonds9

About [(E)-hex-2-enyl] heptanoate

[(E)-hex-2-enyl] heptanoate (PubChem CID 91749802) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is [(E)-hex-2-enyl] heptanoate.

Molecular Properties

Compound Name[(E)-hex-2-enyl] heptanoate
PubChem CID91749802
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name[(E)-hex-2-enyl] heptanoate
SMILESCCC/C=C/COC(=O)CCCCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h8,10H,3-7,9,11-12H2,1-2H3/b10-8+
InChIKeyQZZLOJKCWGHIFS-CSKARUKUSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.86
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)-hex-2-enyl] heptanoate?
The IUPAC name of [(E)-hex-2-enyl] heptanoate (CID 91749802) is [(E)-hex-2-enyl] heptanoate.
What is the SMILES notation for [(E)-hex-2-enyl] heptanoate?
The canonical SMILES for [(E)-hex-2-enyl] heptanoate is CCC/C=C/COC(=O)CCCCCC.
What is the InChIKey of [(E)-hex-2-enyl] heptanoate?
The InChIKey is QZZLOJKCWGHIFS-CSKARUKUSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h8,10H,3-7,9,11-12H2,1-2H3/b10-8+.
What are the key properties of [(E)-hex-2-enyl] heptanoate?
[(E)-hex-2-enyl] heptanoate has a molecular weight of 212.33 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-2-enyl] heptanoate is sourced from PubChem (CID 91749802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).