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

C16H16O3 — CID 163193710

IUPAC[(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate
SMILESCC#CC#CC#C/C=C/C=C/[C@H](CCO)OC(C)=O
InChIInChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h9-12,16-17H,13-14H2,1-2H3/b10-9+,12-11+/t16-/m1/s1
InChIKeyVKMIPGGGIMVLND-ACSYMRAHSA-N
MW256.30 g/mol
LogP1.44
Rot. Bonds5

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

[(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate (PubChem CID 163193710) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate
PubChem CID163193710
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name[(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate
SMILESCC#CC#CC#C/C=C/C=C/[C@H](CCO)OC(C)=O
InChIInChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h9-12,16-17H,13-14H2,1-2H3/b10-9+,12-11+/t16-/m1/s1
InChIKeyVKMIPGGGIMVLND-ACSYMRAHSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate?
The IUPAC name of [(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate (CID 163193710) is [(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate.
What is the SMILES notation for [(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate?
The canonical SMILES for [(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate is CC#CC#CC#C/C=C/C=C/[C@H](CCO)OC(C)=O.
What is the InChIKey of [(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate?
The InChIKey is VKMIPGGGIMVLND-ACSYMRAHSA-N. The full InChI is InChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h9-12,16-17H,13-14H2,1-2H3/b10-9+,12-11+/t16-/m1/s1.
What are the key properties of [(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate?
[(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate has a molecular weight of 256.30 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6E)-1-hydroxytetradeca-4,6-dien-8,10,12-triyn-3-yl] acetate is sourced from PubChem (CID 163193710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).