[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate

C16H18O3 — CID 162966552

IUPAC[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
SMILESC/C=C/C#CC#C/C=C/C=C/[C@H](CCO)OC(C)=O
InChIInChI=1S/C16H18O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h3-4,9-12,16-17H,13-14H2,1-2H3/b4-3+,10-9+,12-11+/t16-/m1/s1
InChIKeyXUKMJXPJQROFGG-SHGIFEKBSA-N
MW258.32 g/mol
LogP2.00
Rot. Bonds5

About [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate

[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate (PubChem CID 162966552) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
PubChem CID162966552
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
SMILESC/C=C/C#CC#C/C=C/C=C/[C@H](CCO)OC(C)=O
InChIInChI=1S/C16H18O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h3-4,9-12,16-17H,13-14H2,1-2H3/b4-3+,10-9+,12-11+/t16-/m1/s1
InChIKeyXUKMJXPJQROFGG-SHGIFEKBSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
CID 85159009
[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate
CID 162984103
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 54455185
[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate
CID 162857112
[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate
CID 92979959
[(3R,5Z,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
CID 163190052
[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate
CID 163072313
[(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
4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate
CID 85159008
acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol
CID 71367022

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate?
The IUPAC name of [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate (CID 162966552) is [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate.
What is the SMILES notation for [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate?
The canonical SMILES for [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate is C/C=C/C#CC#C/C=C/C=C/[C@H](CCO)OC(C)=O.
What is the InChIKey of [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate?
The InChIKey is XUKMJXPJQROFGG-SHGIFEKBSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h3-4,9-12,16-17H,13-14H2,1-2H3/b4-3+,10-9+,12-11+/t16-/m1/s1.
What are the key properties of [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate?
[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate has a molecular weight of 258.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate is sourced from PubChem (CID 162966552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).