[(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate

C19H24O2 — CID 163048762

IUPAC[(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate
SMILESC=CCCCCC[C@@H](/C=C/C#CC#C/C=C\C)OC(C)=O
InChIInChI=1S/C19H24O2/c1-4-6-8-10-11-13-15-17-19(21-18(3)20)16-14-12-9-7-5-2/h4-6,15,17,19H,2,7,9,12,14,16H2,1,3H3/b6-4-,17-15+/t19-/m0/s1
InChIKeyQJYJSVFFLGGXAF-WYJLNWIESA-N
MW284.40 g/mol
LogP4.19
Rot. Bonds8

About [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate

[(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate (PubChem CID 163048762) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate.

Molecular Properties

Compound Name[(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate
PubChem CID163048762
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name[(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate
SMILESC=CCCCCC[C@@H](/C=C/C#CC#C/C=C\C)OC(C)=O
InChIInChI=1S/C19H24O2/c1-4-6-8-10-11-13-15-17-19(21-18(3)20)16-14-12-9-7-5-2/h4-6,15,17,19H,2,7,9,12,14,16H2,1,3H3/b6-4-,17-15+/t19-/m0/s1
InChIKeyQJYJSVFFLGGXAF-WYJLNWIESA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.19
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate?
The IUPAC name of [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate (CID 163048762) is [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate.
What is the SMILES notation for [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate?
The canonical SMILES for [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate is C=CCCCCC[C@@H](/C=C/C#CC#C/C=C\C)OC(C)=O.
What is the InChIKey of [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate?
The InChIKey is QJYJSVFFLGGXAF-WYJLNWIESA-N. The full InChI is InChI=1S/C19H24O2/c1-4-6-8-10-11-13-15-17-19(21-18(3)20)16-14-12-9-7-5-2/h4-6,15,17,19H,2,7,9,12,14,16H2,1,3H3/b6-4-,17-15+/t19-/m0/s1.
What are the key properties of [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate?
[(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate has a molecular weight of 284.40 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate is sourced from PubChem (CID 163048762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).