[(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate

C16H16O2 — CID 15558632

IUPAC[(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate
SMILESCC#CC#CC#C/C=C/C=C/CCCOC(C)=O
InChIInChI=1S/C16H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-12H,13-15H2,1-2H3/b10-9+,12-11+
InChIKeyCWMYRIMGSBQMJG-HULFFUFUSA-N
MW240.30 g/mol
LogP2.47
Rot. Bonds5

About [(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate

[(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate (PubChem CID 15558632) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate.

Molecular Properties

Compound Name[(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate
PubChem CID15558632
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name[(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate
SMILESCC#CC#CC#C/C=C/C=C/CCCOC(C)=O
InChIInChI=1S/C16H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-12H,13-15H2,1-2H3/b10-9+,12-11+
InChIKeyCWMYRIMGSBQMJG-HULFFUFUSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate?
The IUPAC name of [(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate (CID 15558632) is [(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate.
What is the SMILES notation for [(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate?
The canonical SMILES for [(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate is CC#CC#CC#C/C=C/C=C/CCCOC(C)=O.
What is the InChIKey of [(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate?
The InChIKey is CWMYRIMGSBQMJG-HULFFUFUSA-N. The full InChI is InChI=1S/C16H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-12H,13-15H2,1-2H3/b10-9+,12-11+.
What are the key properties of [(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate?
[(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate has a molecular weight of 240.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate is sourced from PubChem (CID 15558632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).