14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate

C21H26O4 — CID 54455185

IUPAC14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate
SMILESCCCC(C=CC=CC=CC#CC#CCCCOC(C)=O)OC(C)=O
InChIInChI=1S/C21H26O4/c1-4-16-21(25-20(3)23)17-14-12-10-8-6-5-7-9-11-13-15-18-24-19(2)22/h6,8,10,12,14,17,21H,4,13,15-16,18H2,1-3H3
InChIKeyWXSAEKWPSCLCGV-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.74
Rot. Bonds9

About 14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate

14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate (PubChem CID 54455185) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate.

Molecular Properties

Compound Name14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate
PubChem CID54455185
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate
SMILESCCCC(C=CC=CC=CC#CC#CCCCOC(C)=O)OC(C)=O
InChIInChI=1S/C21H26O4/c1-4-16-21(25-20(3)23)17-14-12-10-8-6-5-7-9-11-13-15-18-24-19(2)22/h6,8,10,12,14,17,21H,4,13,15-16,18H2,1-3H3
InChIKeyWXSAEKWPSCLCGV-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 73196738
[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate
CID 162984103
[(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate
CID 101424590
[(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate
CID 44559589
2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
CID 85159009
[(4E,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylbutanoate
CID 5319530
[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate
CID 162973249
[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
CID 162966552
[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate
CID 162857112
[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate
CID 163072313
[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate
CID 92979959
[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
CID 139252459

Frequently Asked Questions

What is the IUPAC name of 14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate?
The IUPAC name of 14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate (CID 54455185) is 14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate.
What is the SMILES notation for 14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate?
The canonical SMILES for 14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate is CCCC(C=CC=CC=CC#CC#CCCCOC(C)=O)OC(C)=O.
What is the InChIKey of 14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate?
The InChIKey is WXSAEKWPSCLCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-16-21(25-20(3)23)17-14-12-10-8-6-5-7-9-11-13-15-18-24-19(2)22/h6,8,10,12,14,17,21H,4,13,15-16,18H2,1-3H3.
What are the key properties of 14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate?
14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate has a molecular weight of 342.44 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate is sourced from PubChem (CID 54455185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).