[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate

C16H18O4 — CID 139252459

IUPAC[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
SMILESCC(=O)OCCC#C/C=C/C=C/C#CCCOC(C)=O
InChIInChI=1S/C16H18O4/c1-15(17)19-13-11-9-7-5-3-4-6-8-10-12-14-20-16(2)18/h3-6H,11-14H2,1-2H3/b5-3+,6-4+
InChIKeyXXBWHLLGJLRFGN-GGWOSOGESA-N
MW274.32 g/mol
LogP2.01
Rot. Bonds5

About [(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate

[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate (PubChem CID 139252459) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate.

Molecular Properties

Compound Name[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
PubChem CID139252459
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
SMILESCC(=O)OCCC#C/C=C/C=C/C#CCCOC(C)=O
InChIInChI=1S/C16H18O4/c1-15(17)19-13-11-9-7-5-3-4-6-8-10-12-14-20-16(2)18/h3-6H,11-14H2,1-2H3/b5-3+,6-4+
InChIKeyXXBWHLLGJLRFGN-GGWOSOGESA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

pentadec-13-en-11-ynyl acetate
CID 154077168
dodec-10-en-8-ynyl acetate
CID 154077171
hex-3-ynyl acetate
CID 11622344
5-acetyloxypent-3-ynyl acetate
CID 58361952
hexadec-13-en-11-ynyl acetate
CID 73165417
[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
CID 100932596
14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 73196738
7-cyanohept-3-ynyl acetate
CID 102340058
[(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate
CID 101424590
14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 54455185
2-cyanoethyl acetate;ethane
CID 145130643
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403

Frequently Asked Questions

What is the IUPAC name of [(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate?
The IUPAC name of [(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate (CID 139252459) is [(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate.
What is the SMILES notation for [(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate?
The canonical SMILES for [(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate is CC(=O)OCCC#C/C=C/C=C/C#CCCOC(C)=O.
What is the InChIKey of [(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate?
The InChIKey is XXBWHLLGJLRFGN-GGWOSOGESA-N. The full InChI is InChI=1S/C16H18O4/c1-15(17)19-13-11-9-7-5-3-4-6-8-10-12-14-20-16(2)18/h3-6H,11-14H2,1-2H3/b5-3+,6-4+.
What are the key properties of [(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate?
[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate has a molecular weight of 274.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate is sourced from PubChem (CID 139252459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).