[(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate

C19H22O2 — CID 5458643

IUPAC[(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate
SMILESC=CCCCC/C=C/C=C/C#CC#C/C=C/COC(C)=O
InChIInChI=1S/C19H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3,8-11,16-17H,1,4-7,18H2,2H3/b9-8+,11-10+,17-16+
InChIKeySSVVJPYTBYRAMR-LXIBMNCBSA-N
MW282.38 g/mol
LogP3.97
Rot. Bonds8

About [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate

[(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate (PubChem CID 5458643) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate.

Molecular Properties

Compound Name[(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate
PubChem CID5458643
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name[(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate
SMILESC=CCCCC/C=C/C=C/C#CC#C/C=C/COC(C)=O
InChIInChI=1S/C19H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3,8-11,16-17H,1,4-7,18H2,2H3/b9-8+,11-10+,17-16+
InChIKeySSVVJPYTBYRAMR-LXIBMNCBSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.97
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,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate?
The IUPAC name of [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate (CID 5458643) is [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate.
What is the SMILES notation for [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate?
The canonical SMILES for [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate is C=CCCCC/C=C/C=C/C#CC#C/C=C/COC(C)=O.
What is the InChIKey of [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate?
The InChIKey is SSVVJPYTBYRAMR-LXIBMNCBSA-N. The full InChI is InChI=1S/C19H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3,8-11,16-17H,1,4-7,18H2,2H3/b9-8+,11-10+,17-16+.
What are the key properties of [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate?
[(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate has a molecular weight of 282.38 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diynyl] acetate is sourced from PubChem (CID 5458643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).