[(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate

C21H34O4 — CID 162914412

IUPAC[(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate
SMILESC=CCCCCC[C@H](OC(C)=O)[C@H](C/C=C\C/C=C\CC)OC(C)=O
InChIInChI=1S/C21H34O4/c1-5-7-9-11-13-15-17-21(25-19(4)23)20(24-18(3)22)16-14-12-10-8-6-2/h6-7,9,13,15,20-21H,2,5,8,10-12,14,16-17H2,1,3-4H3/b9-7-,15-13-/t20-,21-/m0/s1
InChIKeyIYBHZAIQDKSHHC-WYZRNZGCSA-N
MW350.50 g/mol
LogP5.29
Rot. Bonds14

About [(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate

[(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate (PubChem CID 162914412) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is [(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate
PubChem CID162914412
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name[(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate
SMILESC=CCCCCC[C@H](OC(C)=O)[C@H](C/C=C\C/C=C\CC)OC(C)=O
InChIInChI=1S/C21H34O4/c1-5-7-9-11-13-15-17-21(25-19(4)23)20(24-18(3)22)16-14-12-10-8-6-2/h6-7,9,13,15,20-21H,2,5,8,10-12,14,16-17H2,1,3-4H3/b9-7-,15-13-/t20-,21-/m0/s1
InChIKeyIYBHZAIQDKSHHC-WYZRNZGCSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate?
The IUPAC name of [(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate (CID 162914412) is [(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate.
What is the SMILES notation for [(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate?
The canonical SMILES for [(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate is C=CCCCCC[C@H](OC(C)=O)[C@H](C/C=C\C/C=C\CC)OC(C)=O.
What is the InChIKey of [(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate?
The InChIKey is IYBHZAIQDKSHHC-WYZRNZGCSA-N. The full InChI is InChI=1S/C21H34O4/c1-5-7-9-11-13-15-17-21(25-19(4)23)20(24-18(3)22)16-14-12-10-8-6-2/h6-7,9,13,15,20-21H,2,5,8,10-12,14,16-17H2,1,3-4H3/b9-7-,15-13-/t20-,21-/m0/s1.
What are the key properties of [(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate?
[(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate has a molecular weight of 350.50 g/mol, XLogP of 5.29, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,11Z,14Z)-9-acetyloxyheptadeca-1,11,14-trien-8-yl] acetate is sourced from PubChem (CID 162914412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).