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

C12H22O2 — CID 5352973

IUPAC[(E)-hex-2-enyl] hexanoate
SMILESCCC/C=C/COC(=O)CCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
InChIKeyUQPLEMTXCSYMEK-VQHVLOKHSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds8

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

[(E)-hex-2-enyl] hexanoate (PubChem CID 5352973) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(E)-hex-2-enyl] hexanoate.

Molecular Properties

Compound Name[(E)-hex-2-enyl] hexanoate
PubChem CID5352973
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(E)-hex-2-enyl] hexanoate
SMILESCCC/C=C/COC(=O)CCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
InChIKeyUQPLEMTXCSYMEK-VQHVLOKHSA-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)-hex-2-enyl] hexanoate?
The IUPAC name of [(E)-hex-2-enyl] hexanoate (CID 5352973) is [(E)-hex-2-enyl] hexanoate.
What is the SMILES notation for [(E)-hex-2-enyl] hexanoate?
The canonical SMILES for [(E)-hex-2-enyl] hexanoate is CCC/C=C/COC(=O)CCCCC.
What is the InChIKey of [(E)-hex-2-enyl] hexanoate?
The InChIKey is UQPLEMTXCSYMEK-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+.
What are the key properties of [(E)-hex-2-enyl] hexanoate?
[(E)-hex-2-enyl] hexanoate 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)-hex-2-enyl] hexanoate is sourced from PubChem (CID 5352973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).