[(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate

C19H26O2 — CID 44613434

IUPAC[(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate
SMILESCCCCCC/C=C/C=C/C#C/C=C/C=C/COC(C)=O
InChIInChI=1S/C19H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,14-17H,3-7,18H2,1-2H3/b9-8+,11-10+,15-14+,17-16+
InChIKeyMAZDUSRZUTVBOS-SPONOCFTSA-N
MW286.42 g/mol
LogP4.75
Rot. Bonds9

About [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate

[(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate (PubChem CID 44613434) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate.

Molecular Properties

Compound Name[(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate
PubChem CID44613434
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name[(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate
SMILESCCCCCC/C=C/C=C/C#C/C=C/C=C/COC(C)=O
InChIInChI=1S/C19H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,14-17H,3-7,18H2,1-2H3/b9-8+,11-10+,15-14+,17-16+
InChIKeyMAZDUSRZUTVBOS-SPONOCFTSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.75
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 [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate?
The IUPAC name of [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate (CID 44613434) is [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate.
What is the SMILES notation for [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate?
The canonical SMILES for [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate is CCCCCC/C=C/C=C/C#C/C=C/C=C/COC(C)=O.
What is the InChIKey of [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate?
The InChIKey is MAZDUSRZUTVBOS-SPONOCFTSA-N. The full InChI is InChI=1S/C19H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,14-17H,3-7,18H2,1-2H3/b9-8+,11-10+,15-14+,17-16+.
What are the key properties of [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate?
[(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate has a molecular weight of 286.42 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate is sourced from PubChem (CID 44613434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).