[(E)-hex-3-enyl] oct-2-ynoate

C14H22O2 — CID 6437654

IUPAC[(E)-hex-3-enyl] oct-2-ynoate
SMILESCC/C=C/CCOC(=O)C#CCCCCC
InChIInChI=1S/C14H22O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9,11,13H2,1-2H3/b8-6+
InChIKeyANJQMBWSXVCLTG-SOFGYWHQSA-N
MW222.33 g/mol
LogP3.47
Rot. Bonds7

About [(E)-hex-3-enyl] oct-2-ynoate

[(E)-hex-3-enyl] oct-2-ynoate (PubChem CID 6437654) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [(E)-hex-3-enyl] oct-2-ynoate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] oct-2-ynoate
PubChem CID6437654
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[(E)-hex-3-enyl] oct-2-ynoate
SMILESCC/C=C/CCOC(=O)C#CCCCCC
InChIInChI=1S/C14H22O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9,11,13H2,1-2H3/b8-6+
InChIKeyANJQMBWSXVCLTG-SOFGYWHQSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] oct-2-ynoate?
The IUPAC name of [(E)-hex-3-enyl] oct-2-ynoate (CID 6437654) is [(E)-hex-3-enyl] oct-2-ynoate.
What is the SMILES notation for [(E)-hex-3-enyl] oct-2-ynoate?
The canonical SMILES for [(E)-hex-3-enyl] oct-2-ynoate is CC/C=C/CCOC(=O)C#CCCCCC.
What is the InChIKey of [(E)-hex-3-enyl] oct-2-ynoate?
The InChIKey is ANJQMBWSXVCLTG-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9,11,13H2,1-2H3/b8-6+.
What are the key properties of [(E)-hex-3-enyl] oct-2-ynoate?
[(E)-hex-3-enyl] oct-2-ynoate has a molecular weight of 222.33 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] oct-2-ynoate is sourced from PubChem (CID 6437654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).