[(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate

C19H24O3 — CID 44613553

IUPAC[(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
SMILESCCC[C@H](O)CC/C=C/C=C/C#CC#C/C=C\COC(C)=O
InChIInChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11-12,14,19,21H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-/t19-/m0/s1
InChIKeyZFJUNJXFNHXLTD-PPUDUQJUSA-N
MW300.40 g/mol
LogP3.17
Rot. Bonds8

About [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate

[(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate (PubChem CID 44613553) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate.

Molecular Properties

Compound Name[(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
PubChem CID44613553
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name[(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
SMILESCCC[C@H](O)CC/C=C/C=C/C#CC#C/C=C\COC(C)=O
InChIInChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11-12,14,19,21H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-/t19-/m0/s1
InChIKeyZFJUNJXFNHXLTD-PPUDUQJUSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.17
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 [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate?
The IUPAC name of [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate (CID 44613553) is [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate.
What is the SMILES notation for [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate?
The canonical SMILES for [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate is CCC[C@H](O)CC/C=C/C=C/C#CC#C/C=C\COC(C)=O.
What is the InChIKey of [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate?
The InChIKey is ZFJUNJXFNHXLTD-PPUDUQJUSA-N. The full InChI is InChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11-12,14,19,21H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-/t19-/m0/s1.
What are the key properties of [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate?
[(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate has a molecular weight of 300.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate is sourced from PubChem (CID 44613553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).