[(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate

C21H28O4 — CID 14753642

IUPAC[(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate
SMILESC=CC(C#CC#C/C=C\C(CCCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C21H28O4/c1-5-7-8-9-13-16-21(25-19(4)23)17-14-11-10-12-15-20(6-2)24-18(3)22/h6,14,17,20-21H,2,5,7-9,13,16H2,1,3-4H3/b17-14-
InChIKeyOGCCCDUWZCPUNH-VKAVYKQESA-N
MW344.45 g/mol
LogP3.96
Rot. Bonds10

About [(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate

[(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate (PubChem CID 14753642) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is [(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate.

Molecular Properties

Compound Name[(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate
PubChem CID14753642
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name[(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate
SMILESC=CC(C#CC#C/C=C\C(CCCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C21H28O4/c1-5-7-8-9-13-16-21(25-19(4)23)17-14-11-10-12-15-20(6-2)24-18(3)22/h6,14,17,20-21H,2,5,7-9,13,16H2,1,3-4H3/b17-14-
InChIKeyOGCCCDUWZCPUNH-VKAVYKQESA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.96
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate?
The IUPAC name of [(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate (CID 14753642) is [(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate.
What is the SMILES notation for [(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate?
The canonical SMILES for [(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate is C=CC(C#CC#C/C=C\C(CCCCCCC)OC(C)=O)OC(C)=O.
What is the InChIKey of [(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate?
The InChIKey is OGCCCDUWZCPUNH-VKAVYKQESA-N. The full InChI is InChI=1S/C21H28O4/c1-5-7-8-9-13-16-21(25-19(4)23)17-14-11-10-12-15-20(6-2)24-18(3)22/h6,14,17,20-21H,2,5,7-9,13,16H2,1,3-4H3/b17-14-.
What are the key properties of [(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate?
[(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate has a molecular weight of 344.45 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z)-15-acetyloxyheptadeca-9,16-dien-11,13-diyn-8-yl] acetate is sourced from PubChem (CID 14753642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).