[(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate

C19H24O3 — CID 44613555

IUPAC[(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate
SMILESCCC[C@H](CC/C=C/C=C/C#CC#C/C=C\CO)OC(C)=O
InChIInChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-/t19-/m1/s1
InChIKeySFZVRHWQKJMBGD-VSXZLIJLSA-N
MW300.40 g/mol
LogP3.17
Rot. Bonds8

About [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate

[(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate (PubChem CID 44613555) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate.

Molecular Properties

Compound Name[(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate
PubChem CID44613555
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name[(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate
SMILESCCC[C@H](CC/C=C/C=C/C#CC#C/C=C\CO)OC(C)=O
InChIInChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-/t19-/m1/s1
InChIKeySFZVRHWQKJMBGD-VSXZLIJLSA-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 [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate?
The IUPAC name of [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate (CID 44613555) is [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate.
What is the SMILES notation for [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate?
The canonical SMILES for [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate is CCC[C@H](CC/C=C/C=C/C#CC#C/C=C\CO)OC(C)=O.
What is the InChIKey of [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate?
The InChIKey is SFZVRHWQKJMBGD-VSXZLIJLSA-N. The full InChI is InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-/t19-/m1/s1.
What are the key properties of [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate?
[(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] 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 [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate is sourced from PubChem (CID 44613555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).