3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate

C19H22O3 — CID 162915818

IUPAC3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
SMILESC=CCCCCCC=CC(C#CC#CC(=O)C=C)OC(C)=O
InChIInChI=1S/C19H22O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,19H,1-2,6-10H2,3H3
InChIKeyOPNUFVCHEBRKQW-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.37
Rot. Bonds9

About 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate

3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate (PubChem CID 162915818) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate.

Molecular Properties

Compound Name3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
PubChem CID162915818
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
SMILESC=CCCCCCC=CC(C#CC#CC(=O)C=C)OC(C)=O
InChIInChI=1S/C19H22O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,19H,1-2,6-10H2,3H3
InChIKeyOPNUFVCHEBRKQW-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162969617
[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 53261491
(8S)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
CID 162870727
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
[(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 10883568
(8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one
CID 19801350
heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate
CID 163000296
[(4R,10E)-heptadeca-1,10,16-trien-5,7-diyn-4-yl] acetate
CID 163000298
nonacosa-1,28-dien-15-yl acetate
CID 101064980
(8S)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
CID 71405899
(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
CID 44566958
[(9E,11R,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 86311070

Frequently Asked Questions

What is the IUPAC name of 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate?
The IUPAC name of 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate (CID 162915818) is 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate.
What is the SMILES notation for 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate?
The canonical SMILES for 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate is C=CCCCCCC=CC(C#CC#CC(=O)C=C)OC(C)=O.
What is the InChIKey of 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate?
The InChIKey is OPNUFVCHEBRKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,19H,1-2,6-10H2,3H3.
What are the key properties of 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate?
3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate has a molecular weight of 298.38 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate is sourced from PubChem (CID 162915818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).