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

C10H18O2 — CID 5369196

IUPAC[(E)-but-2-enyl] hexanoate
SMILESC/C=C/COC(=O)CCCCC
InChIInChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyGVNVILDVKWMWLW-GQCTYLIASA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds6

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

[(E)-but-2-enyl] hexanoate (PubChem CID 5369196) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(E)-but-2-enyl] hexanoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] hexanoate
PubChem CID5369196
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name[(E)-but-2-enyl] hexanoate
SMILESC/C=C/COC(=O)CCCCC
InChIInChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyGVNVILDVKWMWLW-GQCTYLIASA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
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)-but-2-enyl] hexanoate?
The IUPAC name of [(E)-but-2-enyl] hexanoate (CID 5369196) is [(E)-but-2-enyl] hexanoate.
What is the SMILES notation for [(E)-but-2-enyl] hexanoate?
The canonical SMILES for [(E)-but-2-enyl] hexanoate is C/C=C/COC(=O)CCCCC.
What is the InChIKey of [(E)-but-2-enyl] hexanoate?
The InChIKey is GVNVILDVKWMWLW-GQCTYLIASA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h4,6H,3,5,7-9H2,1-2H3/b6-4+.
What are the key properties of [(E)-but-2-enyl] hexanoate?
[(E)-but-2-enyl] hexanoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] hexanoate is sourced from PubChem (CID 5369196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).