[(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate

C19H24O4 — CID 162916026

IUPAC[(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate
SMILESC=C[C@@H](C#CC#C[C@H](C=CCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C19H24O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h6,10,14,18-19H,2,5,7-9H2,1,3-4H3/t18-,19-/m0/s1
InChIKeyGUUWFDGOIFMLPQ-OALUTQOASA-N
MW316.40 g/mol
LogP3.18
Rot. Bonds8

About [(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate

[(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate (PubChem CID 162916026) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate
PubChem CID162916026
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name[(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate
SMILESC=C[C@@H](C#CC#C[C@H](C=CCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C19H24O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h6,10,14,18-19H,2,5,7-9H2,1,3-4H3/t18-,19-/m0/s1
InChIKeyGUUWFDGOIFMLPQ-OALUTQOASA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.18
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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Related Compounds

2-Octen-1-yl acetate, (2E)-
CID 5463875
Oct-2-enyl acetate
CID 102248
Falcarindiol 3-acetate
CID 131751532
2-Octenyl acetate
CID 12807117
[(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 71745532
[(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 10883568
[(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate
CID 44613434
(2E,4E,9Z)-heptadecatriene-6-yn-1-yl acetate
CID 44613435
1,5-Undecadien-4-ol, 4-acetate
CID 115849
CID 131751099
CID 131751099
[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
CID 122184839
[(3R,9Z)-3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl] acetate
CID 162666600

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate?
The IUPAC name of [(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate (CID 162916026) is [(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate.
What is the SMILES notation for [(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate?
The canonical SMILES for [(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate is C=C[C@@H](C#CC#C[C@H](C=CCCCCC)OC(C)=O)OC(C)=O.
What is the InChIKey of [(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate?
The InChIKey is GUUWFDGOIFMLPQ-OALUTQOASA-N. The full InChI is InChI=1S/C19H24O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h6,10,14,18-19H,2,5,7-9H2,1,3-4H3/t18-,19-/m0/s1.
What are the key properties of [(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate?
[(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate has a molecular weight of 316.40 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate is sourced from PubChem (CID 162916026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).