[(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate

C19H28O2 — CID 44613435

IUPAC[(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate
SMILESCCCCCCC/C=C\CC#C/C=C/C=C/COC(C)=O
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h9-10,14-17H,3-8,11,18H2,1-2H3/b10-9-,15-14+,17-16+
InChIKeyFGWTULMYFMTHTA-PVKYBCDNSA-N
MW288.43 g/mol
LogP4.97
Rot. Bonds10

About [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate

[(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate (PubChem CID 44613435) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate.

Molecular Properties

Compound Name[(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate
PubChem CID44613435
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name[(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate
SMILESCCCCCCC/C=C\CC#C/C=C/C=C/COC(C)=O
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h9-10,14-17H,3-8,11,18H2,1-2H3/b10-9-,15-14+,17-16+
InChIKeyFGWTULMYFMTHTA-PVKYBCDNSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.97
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate?
The IUPAC name of [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate (CID 44613435) is [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate.
What is the SMILES notation for [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate?
The canonical SMILES for [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate is CCCCCCC/C=C\CC#C/C=C/C=C/COC(C)=O.
What is the InChIKey of [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate?
The InChIKey is FGWTULMYFMTHTA-PVKYBCDNSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h9-10,14-17H,3-8,11,18H2,1-2H3/b10-9-,15-14+,17-16+.
What are the key properties of [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate?
[(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate has a molecular weight of 288.43 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate is sourced from PubChem (CID 44613435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).